REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3gt8_1_A DATA FIRST_RESID 676 DATA SEQUENCE NQALLRILKE TEFKKIKVLG SGAFGTVYKG LWIPEGEKVK IPVAIKELRE DATA SEQUENCE ATSPKANKEI LDEAYVMASV DNPHVCRLLG ICLTSTVQLI TQLMPFGCLL DATA SEQUENCE DYVREHKDNI GSQYLLNWCV QIAKGMNYLE DRRLVHRDLA ARNVLVKTPQ DATA SEQUENCE HVKITDFGLA KLXXXXXXXX XXXXXXXPIK WMALESILHR IYTHQSDVWS DATA SEQUENCE YGVTVWELMT FGSKPYDGIP ASEISSILEK GERLPQPPIC TIDVYMIMRK DATA SEQUENCE CWMIDADSRP KFRELIIEFS KMARDPQRYL VIQGDERMHL PSPTDSNFYR DATA SEQUENCE ALMDEEDMDD VVDAD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 676 N HA 0.000 nan 4.740 nan 0.000 0.220 676 N C 0.000 175.510 175.510 0.000 0.000 1.280 676 N CA 0.000 53.057 53.050 0.012 0.000 0.885 676 N CB 0.000 38.502 38.487 0.026 0.000 1.341 677 Q N 0.132 119.914 119.800 -0.029 0.000 2.083 677 Q HA 0.138 4.479 4.340 0.001 0.000 0.198 677 Q C 0.525 176.480 176.000 -0.075 0.000 0.969 677 Q CA 1.332 57.081 55.803 -0.088 0.000 0.838 677 Q CB 0.037 28.726 28.738 -0.082 0.000 0.900 677 Q HN 0.159 nan 8.270 nan 0.000 0.436 678 A N 0.595 123.418 122.820 0.005 0.000 3.253 678 A HA 0.510 4.831 4.320 0.001 0.000 0.290 678 A C 0.765 178.393 177.584 0.073 0.000 0.950 678 A CA -0.425 51.651 52.037 0.064 0.000 0.986 678 A CB -0.202 18.823 19.000 0.040 0.000 1.104 678 A HN 0.216 nan 8.150 nan 0.000 0.481 679 L N -0.493 120.784 121.223 0.090 0.000 2.249 679 L HA 0.172 4.513 4.340 0.001 0.000 0.207 679 L C 0.827 177.725 176.870 0.048 0.000 1.090 679 L CA 0.237 55.110 54.840 0.054 0.000 0.802 679 L CB -0.131 41.955 42.059 0.045 0.000 0.947 679 L HN 0.539 nan 8.230 nan 0.000 0.453 680 L N 1.596 122.881 121.223 0.103 0.000 2.433 680 L HA 0.111 4.451 4.340 0.001 0.000 0.275 680 L C 0.515 177.396 176.870 0.018 0.000 1.128 680 L CA 0.413 55.267 54.840 0.022 0.000 0.875 680 L CB 0.170 42.184 42.059 -0.074 0.000 1.171 680 L HN 0.064 nan 8.230 nan 0.000 0.463 681 R N 5.524 126.005 120.500 -0.033 0.000 2.254 681 R HA 0.409 4.749 4.340 0.001 0.000 0.318 681 R C -0.769 175.520 176.300 -0.018 0.000 1.031 681 R CA -0.738 55.350 56.100 -0.021 0.000 0.905 681 R CB 0.546 30.808 30.300 -0.063 0.000 1.050 681 R HN 0.588 nan 8.270 nan 0.000 0.456 682 I N 6.343 126.926 120.570 0.021 0.000 2.379 682 I HA 0.124 4.295 4.170 0.001 0.000 0.290 682 I C 0.175 176.338 176.117 0.077 0.000 1.063 682 I CA -0.284 61.037 61.300 0.035 0.000 1.351 682 I CB 0.385 38.413 38.000 0.046 0.000 1.410 682 I HN 0.512 nan 8.210 nan 0.000 0.505 683 L N 5.721 127.013 121.223 0.114 0.000 2.399 683 L HA 0.396 4.737 4.340 0.001 0.000 0.265 683 L C 0.416 177.411 176.870 0.209 0.000 1.089 683 L CA -0.808 54.163 54.840 0.219 0.000 0.802 683 L CB 1.170 43.445 42.059 0.359 0.000 1.180 683 L HN 0.448 nan 8.230 nan 0.000 0.454 684 K N 0.401 120.898 120.400 0.162 0.000 2.087 684 K HA 0.166 4.487 4.320 0.001 0.000 0.255 684 K C 1.085 177.568 176.600 -0.194 0.000 0.988 684 K CA -0.326 55.975 56.287 0.023 0.000 0.915 684 K CB 0.698 33.197 32.500 -0.000 0.000 1.043 684 K HN 0.520 nan 8.250 nan 0.000 0.457 685 E N -0.433 119.608 120.200 -0.266 0.000 2.338 685 E HA -0.167 4.183 4.350 0.001 0.000 0.197 685 E C 0.384 176.576 176.600 -0.681 0.000 1.007 685 E CA 1.498 57.569 56.400 -0.548 0.000 0.849 685 E CB -0.168 29.388 29.700 -0.240 0.000 0.774 685 E HN 0.671 nan 8.360 nan 0.000 0.506 686 T N -1.599 112.720 114.554 -0.391 0.000 3.044 686 T HA 0.109 4.459 4.350 0.001 0.000 0.250 686 T C 1.465 176.036 174.700 -0.214 0.000 1.081 686 T CA -0.073 61.864 62.100 -0.271 0.000 1.040 686 T CB 0.156 68.934 68.868 -0.149 0.000 0.962 686 T HN 0.118 nan 8.240 nan 0.000 0.506 687 E N 0.909 121.006 120.200 -0.172 0.000 2.478 687 E HA 0.153 4.503 4.350 0.001 0.000 0.198 687 E C -0.177 176.572 176.600 0.248 0.000 1.046 687 E CA 0.396 56.838 56.400 0.070 0.000 0.870 687 E CB -0.091 29.804 29.700 0.325 0.000 0.818 687 E HN 0.827 nan 8.360 nan 0.000 0.527 688 F N -1.606 118.427 119.950 0.139 0.000 2.641 688 F HA 0.607 5.134 4.527 0.000 0.000 0.308 688 F C -0.870 174.960 175.800 0.049 0.000 1.105 688 F CA -1.354 56.726 58.000 0.134 0.000 0.964 688 F CB 1.483 40.583 39.000 0.168 0.000 1.294 688 F HN -0.461 nan 8.300 nan 0.000 0.442 689 K N 1.835 122.395 120.400 0.267 0.000 2.444 689 K HA 0.572 4.893 4.320 0.001 0.000 0.252 689 K C -1.250 175.445 176.600 0.159 0.000 0.993 689 K CA -1.073 55.307 56.287 0.155 0.000 0.847 689 K CB 2.263 34.786 32.500 0.039 0.000 1.340 689 K HN 0.727 nan 8.250 nan 0.000 0.446 690 K N 1.345 121.770 120.400 0.041 0.000 2.098 690 K HA 0.377 4.697 4.320 0.001 0.000 0.257 690 K C 0.602 177.212 176.600 0.017 0.000 0.999 690 K CA -0.009 56.254 56.287 -0.039 0.000 0.924 690 K CB 0.772 33.063 32.500 -0.349 0.000 1.028 690 K HN 0.453 nan 8.250 nan 0.000 0.466 691 I N -0.833 119.780 120.570 0.071 0.000 3.814 691 I HA 0.109 4.279 4.170 0.001 0.000 0.264 691 I C -0.007 176.174 176.117 0.106 0.000 1.145 691 I CA -0.069 61.277 61.300 0.078 0.000 1.375 691 I CB 0.609 38.655 38.000 0.077 0.000 1.638 691 I HN 0.407 nan 8.210 nan 0.000 0.432 692 K N 1.520 122.012 120.400 0.153 0.000 2.435 692 K HA 0.545 4.865 4.320 0.001 0.000 0.251 692 K C -1.263 175.460 176.600 0.205 0.000 0.954 692 K CA -0.447 55.927 56.287 0.146 0.000 0.820 692 K CB 2.816 35.370 32.500 0.090 0.000 1.292 692 K HN -0.147 nan 8.250 nan 0.000 0.436 693 V N 5.426 125.419 119.914 0.133 0.000 2.406 693 V HA 0.213 4.334 4.120 0.001 0.000 0.272 693 V C 0.939 177.006 176.094 -0.045 0.000 1.043 693 V CA -0.428 61.877 62.300 0.007 0.000 0.915 693 V CB 0.850 32.672 31.823 -0.002 0.000 0.988 693 V HN 0.797 nan 8.190 nan 0.000 0.466 694 L N 3.219 124.378 121.223 -0.106 0.000 2.435 694 L HA 0.478 4.818 4.340 0.001 0.000 0.195 694 L C 1.319 178.141 176.870 -0.080 0.000 1.072 694 L CA 0.908 55.711 54.840 -0.062 0.000 0.833 694 L CB 0.058 42.096 42.059 -0.036 0.000 1.081 694 L HN 0.782 nan 8.230 nan 0.000 0.485 695 G N -1.234 107.488 108.800 -0.131 0.000 2.600 695 G HA2 0.455 4.416 3.960 0.001 0.000 0.303 695 G HA3 0.455 4.416 3.960 0.001 0.000 0.303 695 G C 0.003 174.831 174.900 -0.119 0.000 1.253 695 G CA -0.085 44.952 45.100 -0.106 0.000 0.974 695 G HN 0.001 nan 8.290 nan 0.000 0.483 696 S N -0.445 115.199 115.700 -0.093 0.000 2.315 696 S HA 0.525 4.996 4.470 0.001 0.000 0.196 696 S C 1.107 175.642 174.600 -0.109 0.000 1.045 696 S CA 0.750 58.894 58.200 -0.092 0.000 1.055 696 S CB -0.664 62.487 63.200 -0.082 0.000 0.963 696 S HN 2.243 nan 8.310 nan 0.000 0.439 697 G N 0.017 108.741 108.800 -0.128 0.000 3.225 697 G HA2 0.303 4.264 3.960 0.001 0.000 0.686 697 G HA3 0.303 4.264 3.960 0.001 0.000 0.686 697 G C 0.148 174.899 174.900 -0.250 0.000 1.105 697 G CA -0.218 44.786 45.100 -0.159 0.000 0.831 697 G HN 0.759 nan 8.290 nan 0.000 0.578 698 A N 1.206 123.733 122.820 -0.488 0.000 2.044 698 A HA 0.585 4.905 4.320 0.001 0.000 0.213 698 A C 1.545 178.731 177.584 -0.663 0.000 1.169 698 A CA 1.978 53.610 52.037 -0.676 0.000 0.724 698 A CB -0.115 18.276 19.000 -1.015 0.000 0.840 698 A HN 1.178 nan 8.150 nan 0.000 0.463 699 F N -1.697 118.230 119.950 -0.039 0.000 2.789 699 F HA 0.489 5.017 4.527 0.002 0.000 0.320 699 F C 1.181 176.961 175.800 -0.033 0.000 1.079 699 F CA -0.071 57.907 58.000 -0.037 0.000 1.205 699 F CB 0.079 39.051 39.000 -0.047 0.000 1.046 699 F HN 0.239 nan 8.300 nan 0.000 0.586 700 G N -0.368 108.486 108.800 0.089 0.000 2.782 700 G HA2 0.570 4.531 3.960 0.001 0.000 0.304 700 G HA3 0.570 4.531 3.960 0.001 0.000 0.304 700 G C -1.491 173.395 174.900 -0.023 0.000 1.315 700 G CA -0.702 44.430 45.100 0.053 0.000 0.791 700 G HN -0.167 nan 8.290 nan 0.000 0.519 701 T N 0.257 114.784 114.554 -0.044 0.000 2.949 701 T HA 0.495 4.846 4.350 0.001 0.000 0.300 701 T C -0.780 173.748 174.700 -0.288 0.000 0.988 701 T CA -0.303 61.688 62.100 -0.183 0.000 0.993 701 T CB 1.656 70.408 68.868 -0.194 0.000 0.984 701 T HN 0.440 nan 8.240 nan 0.000 0.442 702 V N 4.453 124.185 119.914 -0.303 0.000 2.383 702 V HA 0.418 4.539 4.120 0.001 0.000 0.275 702 V C -0.869 175.030 176.094 -0.323 0.000 1.036 702 V CA -0.615 61.558 62.300 -0.213 0.000 0.889 702 V CB -0.060 31.705 31.823 -0.096 0.000 0.985 702 V HN 0.777 nan 8.190 nan 0.000 0.459 703 Y N 2.714 123.015 120.300 0.003 0.000 2.457 703 Y HA 0.465 5.015 4.550 0.001 0.000 0.333 703 Y C 0.429 176.337 175.900 0.014 0.000 1.119 703 Y CA -0.974 57.134 58.100 0.014 0.000 1.143 703 Y CB 1.355 39.829 38.460 0.023 0.000 1.230 703 Y HN 0.439 nan 8.280 nan 0.000 0.469 704 K N 1.589 122.102 120.400 0.189 0.000 2.285 704 K HA 0.518 4.839 4.320 0.001 0.000 0.286 704 K C -0.121 176.561 176.600 0.137 0.000 1.072 704 K CA -0.146 56.217 56.287 0.126 0.000 0.913 704 K CB 0.103 32.658 32.500 0.093 0.000 1.067 704 K HN 0.937 nan 8.250 nan 0.000 0.479 705 G N 3.275 112.146 108.800 0.118 0.000 2.667 705 G HA2 0.608 4.568 3.960 0.001 0.000 0.310 705 G HA3 0.608 4.568 3.960 0.001 0.000 0.310 705 G C -1.274 173.708 174.900 0.137 0.000 1.259 705 G CA -0.839 44.336 45.100 0.125 0.000 1.019 705 G HN 0.533 nan 8.290 nan 0.000 0.496 706 L N -0.106 121.220 121.223 0.171 0.000 2.406 706 L HA 0.340 4.681 4.340 0.001 0.000 0.272 706 L C -1.545 175.489 176.870 0.274 0.000 0.980 706 L CA -0.698 54.250 54.840 0.180 0.000 0.831 706 L CB 2.592 44.717 42.059 0.110 0.000 1.253 706 L HN 0.659 nan 8.230 nan 0.000 0.406 707 W N 6.714 128.069 121.300 0.092 0.000 2.311 707 W HA 0.453 5.112 4.660 -0.001 0.000 0.317 707 W C -0.834 175.727 176.519 0.069 0.000 1.065 707 W CA -0.701 56.709 57.345 0.109 0.000 1.364 707 W CB 0.666 30.181 29.460 0.092 0.000 1.233 707 W HN 0.185 nan 8.180 nan 0.000 0.409 708 I N 9.697 130.072 120.570 -0.326 0.000 2.282 708 I HA 0.187 4.357 4.170 0.001 0.000 0.290 708 I C -1.975 173.715 176.117 -0.712 0.000 1.090 708 I CA -2.555 58.474 61.300 -0.452 0.000 1.231 708 I CB 0.178 38.052 38.000 -0.211 0.000 1.434 708 I HN 0.207 nan 8.210 nan 0.000 0.487 709 P HA 0.019 nan 4.420 nan 0.000 0.264 709 P C -0.030 177.051 177.300 -0.366 0.000 1.193 709 P CA -0.079 62.500 63.100 -0.869 0.000 0.763 709 P CB 0.449 31.608 31.700 -0.902 0.000 0.810 710 E N 2.508 122.594 120.200 -0.191 0.000 2.415 710 E HA 0.187 4.538 4.350 0.001 0.000 0.260 710 E C 1.562 178.107 176.600 -0.092 0.000 1.016 710 E CA 1.120 57.453 56.400 -0.110 0.000 0.924 710 E CB -0.304 29.367 29.700 -0.048 0.000 0.961 710 E HN 0.789 nan 8.360 nan 0.000 0.459 711 G N 3.003 111.750 108.800 -0.089 0.000 2.157 711 G HA2 -0.253 3.707 3.960 0.001 0.000 0.239 711 G HA3 -0.253 3.707 3.960 0.001 0.000 0.239 711 G C 0.327 175.179 174.900 -0.080 0.000 0.982 711 G CA 0.325 45.385 45.100 -0.068 0.000 0.650 711 G HN 0.430 nan 8.290 nan 0.000 0.527 712 E N -0.526 119.603 120.200 -0.119 0.000 2.316 712 E HA 0.764 5.115 4.350 0.001 0.000 0.258 712 E C 0.314 176.844 176.600 -0.115 0.000 0.952 712 E CA -0.852 55.474 56.400 -0.123 0.000 0.818 712 E CB 0.769 30.362 29.700 -0.179 0.000 1.260 712 E HN 0.148 nan 8.360 nan 0.000 0.416 713 K N -0.506 119.837 120.400 -0.095 0.000 2.861 713 K HA 0.351 4.671 4.320 0.001 0.000 0.210 713 K C -0.978 175.579 176.600 -0.072 0.000 1.112 713 K CA -0.418 55.824 56.287 -0.074 0.000 1.076 713 K CB -0.004 32.466 32.500 -0.050 0.000 0.853 713 K HN 0.141 nan 8.250 nan 0.000 0.463 714 V N -2.108 117.745 119.914 -0.101 0.000 2.760 714 V HA 0.519 4.639 4.120 0.001 0.000 0.309 714 V C -0.817 175.224 176.094 -0.089 0.000 1.077 714 V CA -1.210 61.043 62.300 -0.079 0.000 0.910 714 V CB 1.882 33.665 31.823 -0.066 0.000 1.008 714 V HN 0.183 nan 8.190 nan 0.000 0.424 715 K N 4.476 124.854 120.400 -0.036 0.000 2.258 715 K HA 0.719 5.040 4.320 0.001 0.000 0.284 715 K C -1.042 175.584 176.600 0.042 0.000 1.051 715 K CA -0.286 55.999 56.287 -0.004 0.000 0.923 715 K CB 1.706 34.214 32.500 0.013 0.000 1.046 715 K HN 0.680 nan 8.250 nan 0.000 0.474 716 I N 4.839 125.471 120.570 0.103 0.000 2.420 716 I HA 0.201 4.371 4.170 0.001 0.000 0.282 716 I C -2.349 173.880 176.117 0.188 0.000 1.019 716 I CA -2.703 58.701 61.300 0.173 0.000 1.130 716 I CB 1.699 39.884 38.000 0.309 0.000 1.262 716 I HN 0.260 nan 8.210 nan 0.000 0.454 717 P HA -0.045 nan 4.420 nan 0.000 0.255 717 P C -0.179 177.184 177.300 0.105 0.000 1.173 717 P CA 0.269 63.433 63.100 0.106 0.000 0.780 717 P CB 0.214 31.961 31.700 0.079 0.000 0.758 718 V N 1.277 121.254 119.914 0.104 0.000 3.240 718 V HA 0.968 5.089 4.120 0.001 0.000 0.306 718 V C -0.517 175.604 176.094 0.045 0.000 1.227 718 V CA -1.436 60.901 62.300 0.061 0.000 1.047 718 V CB 1.766 33.618 31.823 0.049 0.000 1.203 718 V HN 0.353 nan 8.190 nan 0.000 0.471 719 A N 1.397 124.223 122.820 0.009 0.000 2.702 719 A HA 0.775 5.095 4.320 0.001 0.000 0.305 719 A C -0.807 176.769 177.584 -0.014 0.000 1.213 719 A CA -0.359 51.688 52.037 0.017 0.000 0.745 719 A CB -0.094 18.915 19.000 0.016 0.000 1.161 719 A HN 0.737 nan 8.150 nan 0.000 0.445 720 I N 1.192 121.761 120.570 -0.000 0.000 2.720 720 I HA 0.323 4.493 4.170 0.001 0.000 0.287 720 I C 0.595 176.741 176.117 0.048 0.000 1.090 720 I CA 0.298 61.572 61.300 -0.043 0.000 1.384 720 I CB 1.025 38.971 38.000 -0.090 0.000 1.420 720 I HN 0.585 nan 8.210 nan 0.000 0.575 721 K N 4.936 125.343 120.400 0.011 0.000 2.502 721 K HA 0.376 4.697 4.320 0.001 0.000 0.254 721 K C -0.900 175.736 176.600 0.061 0.000 0.947 721 K CA -0.511 55.801 56.287 0.040 0.000 0.834 721 K CB 1.034 33.539 32.500 0.007 0.000 1.112 721 K HN 0.576 nan 8.250 nan 0.000 0.427 722 E N 4.447 124.724 120.200 0.129 0.000 2.289 722 E HA 0.132 4.483 4.350 0.001 0.000 0.278 722 E C -0.099 176.547 176.600 0.077 0.000 1.032 722 E CA -0.622 55.850 56.400 0.119 0.000 0.854 722 E CB 0.870 30.696 29.700 0.209 0.000 1.046 722 E HN 0.456 nan 8.360 nan 0.000 0.409 723 L N 3.762 125.020 121.223 0.058 0.000 2.439 723 L HA 0.090 4.430 4.340 0.001 0.000 0.269 723 L C 1.866 178.775 176.870 0.064 0.000 1.179 723 L CA 0.456 55.331 54.840 0.059 0.000 0.828 723 L CB 0.210 42.288 42.059 0.032 0.000 1.106 723 L HN 0.597 nan 8.230 nan 0.000 0.467 724 R N 1.021 121.565 120.500 0.073 0.000 2.081 724 R HA -0.042 4.299 4.340 0.001 0.000 0.235 724 R C 0.163 176.492 176.300 0.047 0.000 1.131 724 R CA 1.053 57.188 56.100 0.058 0.000 0.960 724 R CB 0.197 30.533 30.300 0.060 0.000 0.856 724 R HN 0.664 nan 8.270 nan 0.000 0.436 725 E N -0.828 119.399 120.200 0.044 0.000 2.359 725 E HA 0.468 4.818 4.350 0.001 0.000 0.266 725 E C -1.335 175.280 176.600 0.026 0.000 0.920 725 E CA -0.763 55.657 56.400 0.034 0.000 0.788 725 E CB 2.093 31.814 29.700 0.034 0.000 1.279 725 E HN 0.142 nan 8.360 nan 0.000 0.438 726 A N 0.935 123.768 122.820 0.021 0.000 2.540 726 A HA 0.141 4.462 4.320 0.001 0.000 0.239 726 A C 0.038 177.630 177.584 0.013 0.000 1.061 726 A CA 0.065 52.113 52.037 0.018 0.000 0.758 726 A CB -0.187 18.823 19.000 0.016 0.000 0.991 726 A HN 0.495 nan 8.150 nan 0.000 0.502 727 T N 2.006 116.568 114.554 0.014 0.000 2.794 727 T HA 0.402 4.753 4.350 0.001 0.000 0.304 727 T C 0.183 174.888 174.700 0.009 0.000 0.973 727 T CA -0.197 61.909 62.100 0.010 0.000 0.972 727 T CB 0.486 69.363 68.868 0.015 0.000 0.952 727 T HN 0.580 nan 8.240 nan 0.000 0.509 728 S N 3.353 119.056 115.700 0.006 0.000 2.554 728 S HA 0.372 4.843 4.470 0.001 0.000 0.278 728 S C -1.531 173.073 174.600 0.007 0.000 1.242 728 S CA -1.997 56.207 58.200 0.006 0.000 1.051 728 S CB 0.946 64.149 63.200 0.005 0.000 0.986 728 S HN 0.326 nan 8.310 nan 0.000 0.502 729 P HA 0.001 nan 4.420 nan 0.000 0.228 729 P C 0.630 177.936 177.300 0.011 0.000 1.151 729 P CA 0.941 64.047 63.100 0.010 0.000 0.770 729 P CB 0.190 31.896 31.700 0.010 0.000 0.786 730 K N -1.371 119.034 120.400 0.009 0.000 2.412 730 K HA 0.263 4.583 4.320 0.001 0.000 0.202 730 K C 1.791 178.396 176.600 0.007 0.000 1.102 730 K CA 0.270 56.562 56.287 0.010 0.000 1.027 730 K CB 0.115 32.620 32.500 0.009 0.000 0.931 730 K HN -0.118 nan 8.250 nan 0.000 0.557 731 A N 1.496 124.319 122.820 0.004 0.000 1.972 731 A HA -0.186 4.135 4.320 0.001 0.000 0.219 731 A C 1.536 179.117 177.584 -0.004 0.000 1.169 731 A CA 1.571 53.606 52.037 -0.002 0.000 0.635 731 A CB -0.560 18.438 19.000 -0.005 0.000 0.810 731 A HN 0.303 nan 8.150 nan 0.000 0.446 732 N N 0.229 118.928 118.700 -0.000 0.000 2.091 732 N HA -0.220 4.521 4.740 0.001 0.000 0.193 732 N C 1.603 177.118 175.510 0.008 0.000 1.021 732 N CA 1.855 54.904 53.050 -0.001 0.000 0.862 732 N CB -0.360 38.131 38.487 0.007 0.000 1.018 732 N HN 0.611 nan 8.380 nan 0.000 0.429 733 K N 1.063 121.475 120.400 0.020 0.000 2.020 733 K HA -0.134 4.187 4.320 0.001 0.000 0.212 733 K C 1.847 178.471 176.600 0.039 0.000 1.050 733 K CA 1.358 57.668 56.287 0.038 0.000 0.929 733 K CB -0.190 32.329 32.500 0.031 0.000 0.714 733 K HN 0.063 nan 8.250 nan 0.000 0.443 734 E N 0.355 120.566 120.200 0.018 0.000 2.028 734 E HA -0.082 4.268 4.350 0.001 0.000 0.190 734 E C 2.135 178.730 176.600 -0.008 0.000 0.984 734 E CA 1.261 57.667 56.400 0.010 0.000 0.800 734 E CB -0.194 29.504 29.700 -0.003 0.000 0.758 734 E HN 0.395 nan 8.360 nan 0.000 0.448 735 I N 0.866 121.420 120.570 -0.026 0.000 2.145 735 I HA -0.332 3.838 4.170 0.001 0.000 0.244 735 I C 2.573 178.641 176.117 -0.082 0.000 1.075 735 I CA 0.882 62.148 61.300 -0.056 0.000 1.332 735 I CB -0.311 37.657 38.000 -0.054 0.000 1.033 735 I HN 0.119 nan 8.210 nan 0.000 0.410 736 L N 0.575 121.755 121.223 -0.071 0.000 2.017 736 L HA -0.246 4.094 4.340 0.001 0.000 0.208 736 L C 2.140 178.961 176.870 -0.081 0.000 1.073 736 L CA 1.947 56.691 54.840 -0.159 0.000 0.745 736 L CB -0.731 41.307 42.059 -0.036 0.000 0.894 736 L HN 0.217 nan 8.230 nan 0.000 0.432 737 D N -0.431 120.041 120.400 0.119 0.000 2.127 737 D HA -0.266 4.374 4.640 0.001 0.000 0.190 737 D C 2.083 178.472 176.300 0.148 0.000 1.000 737 D CA 1.787 55.915 54.000 0.215 0.000 0.839 737 D CB -0.052 40.813 40.800 0.110 0.000 0.955 737 D HN 0.381 nan 8.370 nan 0.000 0.446 738 E N 0.356 120.576 120.200 0.034 0.000 2.077 738 E HA -0.092 4.259 4.350 0.001 0.000 0.193 738 E C 2.033 178.622 176.600 -0.018 0.000 0.989 738 E CA 1.080 57.478 56.400 -0.003 0.000 0.800 738 E CB -0.194 29.461 29.700 -0.074 0.000 0.746 738 E HN 0.253 nan 8.360 nan 0.000 0.452 739 A N -0.236 122.523 122.820 -0.102 0.000 2.024 739 A HA -0.220 4.100 4.320 0.001 0.000 0.220 739 A C 1.745 179.228 177.584 -0.168 0.000 1.164 739 A CA 1.357 53.286 52.037 -0.180 0.000 0.643 739 A CB -0.772 18.050 19.000 -0.297 0.000 0.806 739 A HN 0.381 nan 8.150 nan 0.000 0.451 740 Y N -0.667 119.638 120.300 0.008 0.000 2.263 740 Y HA -0.120 4.431 4.550 0.002 0.000 0.292 740 Y C 2.519 178.440 175.900 0.035 0.000 1.130 740 Y CA 1.094 59.202 58.100 0.015 0.000 1.179 740 Y CB -0.189 38.277 38.460 0.009 0.000 0.998 740 Y HN 0.118 nan 8.280 nan 0.000 0.532 741 V N 0.051 120.086 119.914 0.202 0.000 2.343 741 V HA -0.356 3.765 4.120 0.001 0.000 0.247 741 V C 2.042 178.266 176.094 0.217 0.000 1.051 741 V CA 2.007 64.418 62.300 0.185 0.000 1.036 741 V CB -0.685 31.253 31.823 0.192 0.000 0.654 741 V HN 0.454 nan 8.190 nan 0.000 0.451 742 M N 0.339 120.073 119.600 0.223 0.000 2.296 742 M HA -0.034 4.447 4.480 0.001 0.000 0.265 742 M C 2.129 178.491 176.300 0.104 0.000 1.064 742 M CA 1.807 57.259 55.300 0.253 0.000 1.109 742 M CB -0.466 32.217 32.600 0.138 0.000 1.396 742 M HN 0.350 nan 8.290 nan 0.000 0.430 743 A N -0.299 122.563 122.820 0.069 0.000 2.169 743 A HA -0.000 4.321 4.320 0.001 0.000 0.212 743 A C 2.144 179.755 177.584 0.045 0.000 1.153 743 A CA 1.237 53.296 52.037 0.037 0.000 0.756 743 A CB -0.479 18.543 19.000 0.036 0.000 0.813 743 A HN 0.519 nan 8.150 nan 0.000 0.471 744 S N -1.028 114.710 115.700 0.063 0.000 2.524 744 S HA 0.151 4.622 4.470 0.001 0.000 0.215 744 S C 0.529 175.157 174.600 0.046 0.000 0.986 744 S CA 0.393 58.626 58.200 0.055 0.000 0.911 744 S CB -0.486 62.757 63.200 0.071 0.000 0.805 744 S HN 0.582 nan 8.310 nan 0.000 0.501 745 V N 2.925 122.847 119.914 0.013 0.000 2.397 745 V HA 0.363 4.484 4.120 0.001 0.000 0.262 745 V C -0.990 175.070 176.094 -0.056 0.000 1.047 745 V CA -0.136 62.185 62.300 0.035 0.000 1.003 745 V CB 0.169 31.913 31.823 -0.132 0.000 1.037 745 V HN 0.350 nan 8.190 nan 0.000 0.480 746 D N 6.259 126.596 120.400 -0.105 0.000 2.477 746 D HA 0.381 5.022 4.640 0.001 0.000 0.239 746 D C -0.554 175.410 176.300 -0.560 0.000 1.102 746 D CA 0.036 53.892 54.000 -0.241 0.000 0.901 746 D CB 0.336 41.063 40.800 -0.120 0.000 1.026 746 D HN 0.750 nan 8.370 nan 0.000 0.515 747 N N 3.192 121.557 118.700 -0.559 0.000 2.308 747 N HA 0.228 4.968 4.740 0.001 0.000 0.283 747 N C -2.288 173.014 175.510 -0.346 0.000 1.105 747 N CA -1.838 50.862 53.050 -0.584 0.000 0.840 747 N CB 2.488 40.466 38.487 -0.849 0.000 1.633 747 N HN -0.034 nan 8.380 nan 0.000 0.476 748 P HA -0.056 nan 4.420 nan 0.000 0.223 748 P C 0.097 177.113 177.300 -0.473 0.000 1.144 748 P CA 1.256 64.143 63.100 -0.355 0.000 0.783 748 P CB 0.055 31.469 31.700 -0.476 0.000 0.771 749 H N -2.369 116.624 119.070 -0.127 0.000 2.674 749 H HA 0.339 4.896 4.556 0.001 0.000 0.274 749 H C -0.060 175.189 175.328 -0.132 0.000 1.121 749 H CA -0.022 55.926 56.048 -0.167 0.000 1.132 749 H CB 0.787 30.459 29.762 -0.150 0.000 1.606 749 H HN -0.051 nan 8.280 nan 0.000 0.558 750 V N 1.031 120.904 119.914 -0.069 0.000 2.760 750 V HA 0.188 4.309 4.120 0.001 0.000 0.309 750 V C 0.342 176.396 176.094 -0.066 0.000 1.077 750 V CA -0.932 61.338 62.300 -0.050 0.000 0.910 750 V CB 2.240 34.026 31.823 -0.063 0.000 1.008 750 V HN 0.216 nan 8.190 nan 0.000 0.424 751 C N 3.957 123.242 119.300 -0.025 0.000 2.601 751 C HA 0.452 4.913 4.460 0.001 0.000 0.409 751 C C 0.788 175.761 174.990 -0.029 0.000 1.293 751 C CA -0.393 58.611 59.018 -0.022 0.000 2.101 751 C CB -0.120 27.621 27.740 0.001 0.000 2.639 751 C HN 0.847 nan 8.230 nan 0.000 0.592 752 R N 1.545 122.021 120.500 -0.039 0.000 2.368 752 R HA 0.477 4.817 4.340 0.001 0.000 0.302 752 R C -0.707 175.573 176.300 -0.032 0.000 1.002 752 R CA -0.752 55.325 56.100 -0.038 0.000 0.929 752 R CB 0.893 31.162 30.300 -0.053 0.000 1.073 752 R HN 0.636 nan 8.270 nan 0.000 0.464 753 L N 6.160 127.370 121.223 -0.021 0.000 2.325 753 L HA 0.140 4.481 4.340 0.001 0.000 0.284 753 L C 0.396 177.227 176.870 -0.065 0.000 1.089 753 L CA 0.499 55.314 54.840 -0.042 0.000 0.836 753 L CB 0.587 42.625 42.059 -0.034 0.000 1.184 753 L HN 0.761 nan 8.230 nan 0.000 0.444 754 L N 4.339 125.506 121.223 -0.094 0.000 2.084 754 L HA 0.328 4.668 4.340 0.001 0.000 0.202 754 L C 1.254 178.043 176.870 -0.136 0.000 1.074 754 L CA 0.727 55.495 54.840 -0.120 0.000 0.757 754 L CB -0.762 41.202 42.059 -0.158 0.000 0.918 754 L HN 0.752 nan 8.230 nan 0.000 0.444 755 G N -0.765 107.941 108.800 -0.158 0.000 2.818 755 G HA2 0.679 4.640 3.960 0.001 0.000 0.286 755 G HA3 0.679 4.640 3.960 0.001 0.000 0.286 755 G C -1.659 173.158 174.900 -0.139 0.000 1.364 755 G CA -0.355 44.654 45.100 -0.151 0.000 0.938 755 G HN -0.003 nan 8.290 nan 0.000 0.490 756 I N -1.040 119.466 120.570 -0.107 0.000 2.715 756 I HA 0.404 4.574 4.170 0.001 0.000 0.288 756 I C -1.707 174.399 176.117 -0.018 0.000 1.371 756 I CA -0.619 60.624 61.300 -0.093 0.000 1.056 756 I CB 1.591 39.519 38.000 -0.120 0.000 1.339 756 I HN 0.664 nan 8.210 nan 0.000 0.425 757 C N 8.496 127.806 119.300 0.016 0.000 2.362 757 C HA 0.381 4.842 4.460 0.001 0.000 0.309 757 C C 1.198 176.243 174.990 0.092 0.000 1.110 757 C CA -0.638 58.461 59.018 0.134 0.000 1.485 757 C CB -0.147 27.832 27.740 0.397 0.000 1.949 757 C HN 0.812 nan 8.230 nan 0.000 0.419 758 L N 3.636 124.891 121.223 0.053 0.000 1.961 758 L HA 0.016 4.356 4.340 0.001 0.000 0.210 758 L C 2.119 179.018 176.870 0.050 0.000 1.072 758 L CA 2.153 57.013 54.840 0.034 0.000 0.749 758 L CB -2.131 39.938 42.059 0.016 0.000 0.889 758 L HN 0.864 nan 8.230 nan 0.000 0.432 759 T N -0.277 114.308 114.554 0.052 0.000 7.522 759 T HA -0.347 4.004 4.350 0.001 0.000 0.228 759 T C 1.462 176.183 174.700 0.036 0.000 1.594 759 T CA 2.378 64.505 62.100 0.045 0.000 1.339 759 T CB -1.301 67.603 68.868 0.061 0.000 1.582 759 T HN 0.518 nan 8.240 nan 0.000 0.380 760 S N 0.228 115.950 115.700 0.037 0.000 2.345 760 S HA 0.154 4.625 4.470 0.001 0.000 0.219 760 S C 1.123 175.744 174.600 0.035 0.000 1.031 760 S CA 1.584 59.802 58.200 0.031 0.000 0.984 760 S CB -0.276 62.940 63.200 0.028 0.000 0.874 760 S HN 1.108 nan 8.310 nan 0.000 0.451 761 T N 1.038 115.620 114.554 0.047 0.000 2.887 761 T HA 0.535 4.885 4.350 0.001 0.000 0.288 761 T C -0.842 173.888 174.700 0.049 0.000 1.021 761 T CA -0.620 61.508 62.100 0.047 0.000 1.000 761 T CB 1.678 70.579 68.868 0.055 0.000 1.034 761 T HN 0.320 nan 8.240 nan 0.000 0.467 762 V N 5.371 125.304 119.914 0.032 0.000 2.479 762 V HA 0.421 4.542 4.120 0.001 0.000 0.281 762 V C -0.541 175.561 176.094 0.013 0.000 1.031 762 V CA 0.423 62.732 62.300 0.016 0.000 1.038 762 V CB 0.351 32.170 31.823 -0.007 0.000 0.981 762 V HN 0.947 nan 8.190 nan 0.000 0.478 763 Q N 6.340 126.139 119.800 -0.002 0.000 2.353 763 Q HA 0.627 4.967 4.340 0.001 0.000 0.268 763 Q C -1.374 174.562 176.000 -0.106 0.000 1.045 763 Q CA -0.664 55.112 55.803 -0.046 0.000 0.811 763 Q CB 2.768 31.464 28.738 -0.069 0.000 1.305 763 Q HN 0.744 nan 8.270 nan 0.000 0.447 764 L N 3.342 124.497 121.223 -0.112 0.000 2.325 764 L HA 0.504 4.845 4.340 0.001 0.000 0.281 764 L C -0.676 176.099 176.870 -0.158 0.000 1.004 764 L CA -0.939 53.826 54.840 -0.125 0.000 0.823 764 L CB 1.071 43.078 42.059 -0.087 0.000 1.236 764 L HN 0.457 nan 8.230 nan 0.000 0.415 765 I N 2.456 122.907 120.570 -0.198 0.000 2.304 765 I HA 0.427 4.597 4.170 0.001 0.000 0.291 765 I C 0.528 176.556 176.117 -0.150 0.000 1.018 765 I CA -0.061 61.111 61.300 -0.212 0.000 1.260 765 I CB 0.816 38.646 38.000 -0.284 0.000 1.390 765 I HN 0.613 nan 8.210 nan 0.000 0.475 766 T N 2.152 116.641 114.554 -0.108 0.000 2.887 766 T HA 0.382 4.733 4.350 0.001 0.000 0.292 766 T C -0.394 174.273 174.700 -0.055 0.000 1.087 766 T CA -0.873 61.181 62.100 -0.077 0.000 1.009 766 T CB 2.163 71.002 68.868 -0.049 0.000 1.203 766 T HN 0.596 nan 8.240 nan 0.000 0.518 767 Q N 0.720 120.495 119.800 -0.041 0.000 2.330 767 Q HA 0.303 4.644 4.340 0.001 0.000 0.279 767 Q C -0.627 175.379 176.000 0.009 0.000 1.024 767 Q CA -0.628 55.166 55.803 -0.016 0.000 0.900 767 Q CB 0.478 29.211 28.738 -0.009 0.000 1.221 767 Q HN 0.659 nan 8.270 nan 0.000 0.396 768 L N 4.196 125.434 121.223 0.026 0.000 2.397 768 L HA 0.222 4.563 4.340 0.001 0.000 0.271 768 L C -0.802 176.105 176.870 0.061 0.000 1.148 768 L CA 0.392 55.258 54.840 0.042 0.000 0.825 768 L CB 0.907 42.996 42.059 0.051 0.000 1.117 768 L HN 0.705 nan 8.230 nan 0.000 0.456 769 M N 6.695 126.337 119.600 0.070 0.000 2.027 769 M HA 0.306 4.787 4.480 0.001 0.000 0.329 769 M C -1.800 174.576 176.300 0.127 0.000 0.971 769 M CA -1.928 53.437 55.300 0.108 0.000 0.933 769 M CB 0.810 33.463 32.600 0.089 0.000 1.392 769 M HN 0.377 nan 8.290 nan 0.000 0.394 770 P HA -0.083 nan 4.420 nan 0.000 0.218 770 P C 1.125 178.431 177.300 0.010 0.000 1.148 770 P CA 1.459 64.582 63.100 0.038 0.000 0.822 770 P CB 0.032 31.718 31.700 -0.022 0.000 0.784 771 F N -0.923 119.073 119.950 0.077 0.000 2.604 771 F HA 0.164 4.691 4.527 0.001 0.000 0.298 771 F C 1.846 177.702 175.800 0.094 0.000 1.131 771 F CA 1.158 59.218 58.000 0.100 0.000 1.457 771 F CB -0.810 38.208 39.000 0.030 0.000 1.095 771 F HN 0.001 nan 8.300 nan 0.000 0.574 772 G N -0.521 108.399 108.800 0.199 0.000 2.693 772 G HA2 -0.279 3.681 3.960 0.001 0.000 0.226 772 G HA3 -0.279 3.681 3.960 0.001 0.000 0.226 772 G C -0.087 174.864 174.900 0.085 0.000 1.354 772 G CA -1.025 44.150 45.100 0.125 0.000 0.873 772 G HN 0.658 nan 8.290 nan 0.000 0.562 773 C N -0.994 118.338 119.300 0.053 0.000 2.580 773 C HA 0.717 5.178 4.460 0.001 0.000 0.371 773 C C 2.122 177.109 174.990 -0.005 0.000 1.308 773 C CA 0.112 59.131 59.018 0.001 0.000 2.428 773 C CB 0.684 28.421 27.740 -0.005 0.000 2.529 773 C HN 1.477 nan 8.230 nan 0.000 0.657 774 L N 1.293 122.456 121.223 -0.099 0.000 2.156 774 L HA 0.073 4.413 4.340 0.001 0.000 0.208 774 L C 2.056 178.906 176.870 -0.032 0.000 1.095 774 L CA 1.433 56.164 54.840 -0.181 0.000 0.770 774 L CB -1.124 40.713 42.059 -0.370 0.000 0.914 774 L HN 0.883 nan 8.230 nan 0.000 0.439 775 L N -0.216 121.008 121.223 0.000 0.000 1.989 775 L HA -0.221 4.120 4.340 0.001 0.000 0.211 775 L C 1.974 178.900 176.870 0.094 0.000 1.071 775 L CA 2.033 56.907 54.840 0.057 0.000 0.749 775 L CB -1.102 40.992 42.059 0.058 0.000 0.890 775 L HN 0.313 nan 8.230 nan 0.000 0.431 776 D N -1.989 118.468 120.400 0.094 0.000 2.264 776 D HA -0.204 4.436 4.640 0.001 0.000 0.208 776 D C 1.901 178.294 176.300 0.155 0.000 0.966 776 D CA 1.039 55.103 54.000 0.107 0.000 0.864 776 D CB -0.078 40.776 40.800 0.090 0.000 0.933 776 D HN 0.491 nan 8.370 nan 0.000 0.499 777 Y N 1.712 122.044 120.300 0.054 0.000 2.130 777 Y HA -0.220 4.331 4.550 0.001 0.000 0.287 777 Y C 2.351 178.356 175.900 0.175 0.000 1.124 777 Y CA 1.531 59.691 58.100 0.101 0.000 1.118 777 Y CB -0.381 38.050 38.460 -0.047 0.000 0.994 777 Y HN -0.094 nan 8.280 nan 0.000 0.497 778 V N -0.618 119.440 119.914 0.239 0.000 2.490 778 V HA -0.246 3.875 4.120 0.001 0.000 0.250 778 V C 2.176 178.404 176.094 0.223 0.000 1.061 778 V CA 2.061 64.532 62.300 0.286 0.000 1.064 778 V CB -0.842 31.169 31.823 0.312 0.000 0.670 778 V HN 0.337 nan 8.190 nan 0.000 0.461 779 R N 0.235 120.826 120.500 0.151 0.000 2.148 779 R HA -0.099 4.242 4.340 0.001 0.000 0.227 779 R C 2.366 178.683 176.300 0.027 0.000 1.103 779 R CA 1.691 57.849 56.100 0.098 0.000 0.983 779 R CB -0.182 30.169 30.300 0.085 0.000 0.874 779 R HN 0.734 nan 8.270 nan 0.000 0.451 780 E N -0.556 119.646 120.200 0.004 0.000 2.400 780 E HA -0.053 4.298 4.350 0.001 0.000 0.195 780 E C 0.655 177.108 176.600 -0.246 0.000 1.012 780 E CA 0.320 56.659 56.400 -0.101 0.000 0.875 780 E CB 0.417 30.066 29.700 -0.085 0.000 0.859 780 E HN 0.398 nan 8.360 nan 0.000 0.498 781 H N -0.348 118.613 119.070 -0.182 0.000 2.486 781 H HA 0.197 4.754 4.556 0.001 0.000 0.284 781 H C 0.971 176.228 175.328 -0.118 0.000 1.103 781 H CA -0.157 55.782 56.048 -0.182 0.000 1.089 781 H CB 0.671 30.250 29.762 -0.306 0.000 1.603 781 H HN 0.053 nan 8.280 nan 0.000 0.557 782 K N 0.579 120.932 120.400 -0.078 0.000 2.127 782 K HA -0.173 4.148 4.320 0.001 0.000 0.208 782 K C 0.749 177.069 176.600 -0.466 0.000 1.047 782 K CA 1.827 57.898 56.287 -0.361 0.000 0.927 782 K CB 0.177 32.468 32.500 -0.348 0.000 0.716 782 K HN 0.286 nan 8.250 nan 0.000 0.450 783 D N -0.551 119.698 120.400 -0.252 0.000 2.323 783 D HA -0.039 4.601 4.640 0.001 0.000 0.209 783 D C 1.105 177.332 176.300 -0.122 0.000 0.973 783 D CA 0.881 54.761 54.000 -0.200 0.000 0.874 783 D CB -0.035 40.675 40.800 -0.150 0.000 0.930 783 D HN 0.290 nan 8.370 nan 0.000 0.521 784 N N -0.208 118.455 118.700 -0.061 0.000 2.511 784 N HA 0.079 4.820 4.740 0.001 0.000 0.190 784 N C -0.004 175.515 175.510 0.016 0.000 1.037 784 N CA -0.258 52.793 53.050 0.001 0.000 0.895 784 N CB 0.613 39.149 38.487 0.081 0.000 1.149 784 N HN -0.092 nan 8.380 nan 0.000 0.437 785 I N 2.784 123.404 120.570 0.084 0.000 3.298 785 I HA -0.098 4.073 4.170 0.001 0.000 0.327 785 I C 1.144 177.336 176.117 0.125 0.000 1.247 785 I CA 0.691 62.071 61.300 0.134 0.000 1.416 785 I CB -1.505 36.757 38.000 0.436 0.000 1.360 785 I HN 0.147 nan 8.210 nan 0.000 0.507 786 G N 4.554 113.366 108.800 0.019 0.000 2.528 786 G HA2 0.340 4.301 3.960 0.001 0.000 0.289 786 G HA3 0.340 4.301 3.960 0.001 0.000 0.289 786 G C 0.969 175.900 174.900 0.051 0.000 1.192 786 G CA 0.064 45.207 45.100 0.071 0.000 0.921 786 G HN 0.690 nan 8.290 nan 0.000 0.512 787 S N -0.507 115.227 115.700 0.056 0.000 2.383 787 S HA -0.238 4.232 4.470 0.001 0.000 0.229 787 S C 2.069 176.634 174.600 -0.058 0.000 1.030 787 S CA 1.740 59.951 58.200 0.018 0.000 1.002 787 S CB -0.414 62.818 63.200 0.052 0.000 0.829 787 S HN 0.570 nan 8.310 nan 0.000 0.467 788 Q N 0.835 120.585 119.800 -0.083 0.000 1.975 788 Q HA -0.111 4.230 4.340 0.001 0.000 0.205 788 Q C 1.841 177.672 176.000 -0.283 0.000 0.990 788 Q CA 2.046 57.743 55.803 -0.177 0.000 0.845 788 Q CB -0.874 27.716 28.738 -0.247 0.000 0.913 788 Q HN 0.706 nan 8.270 nan 0.000 0.420 789 Y N 0.055 120.061 120.300 -0.490 0.000 2.062 789 Y HA -0.331 4.220 4.550 0.001 0.000 0.276 789 Y C 2.133 177.280 175.900 -1.254 0.000 1.189 789 Y CA 1.635 59.178 58.100 -0.928 0.000 1.130 789 Y CB -0.276 37.608 38.460 -0.960 0.000 0.959 789 Y HN 0.157 nan 8.280 nan 0.000 0.499 790 L N -0.638 120.213 121.223 -0.619 0.000 1.989 790 L HA -0.301 4.040 4.340 0.001 0.000 0.211 790 L C 2.346 179.055 176.870 -0.267 0.000 1.071 790 L CA 1.348 55.981 54.840 -0.343 0.000 0.749 790 L CB -0.688 41.283 42.059 -0.148 0.000 0.890 790 L HN 0.300 nan 8.230 nan 0.000 0.431 791 L N -0.451 120.629 121.223 -0.239 0.000 2.079 791 L HA -0.241 4.100 4.340 0.001 0.000 0.210 791 L C 2.337 179.062 176.870 -0.242 0.000 1.081 791 L CA 1.075 55.800 54.840 -0.192 0.000 0.752 791 L CB -0.639 41.362 42.059 -0.096 0.000 0.896 791 L HN 0.426 nan 8.230 nan 0.000 0.433 792 N N -0.846 117.665 118.700 -0.315 0.000 2.216 792 N HA -0.168 4.573 4.740 0.001 0.000 0.183 792 N C 1.648 177.051 175.510 -0.178 0.000 1.017 792 N CA 1.089 53.967 53.050 -0.287 0.000 0.861 792 N CB -0.125 38.124 38.487 -0.398 0.000 0.986 792 N HN 0.380 nan 8.380 nan 0.000 0.428 793 W N 1.359 122.536 121.300 -0.205 0.000 2.363 793 W HA -0.044 4.617 4.660 0.001 0.000 0.296 793 W C 2.366 178.739 176.519 -0.244 0.000 1.212 793 W CA -0.159 57.061 57.345 -0.208 0.000 1.260 793 W CB -1.443 27.925 29.460 -0.154 0.000 1.131 793 W HN 0.083 nan 8.180 nan 0.000 0.530 794 C N -0.602 118.624 119.300 -0.125 0.000 2.440 794 C HA -0.113 4.348 4.460 0.001 0.000 0.278 794 C C 2.795 177.647 174.990 -0.230 0.000 1.295 794 C CA 0.738 59.539 59.018 -0.362 0.000 1.738 794 C CB -1.295 25.821 27.740 -1.039 0.000 1.987 794 C HN 0.075 nan 8.230 nan 0.000 0.492 795 V N 0.603 120.396 119.914 -0.202 0.000 2.427 795 V HA -0.231 3.889 4.120 0.001 0.000 0.248 795 V C 2.431 178.425 176.094 -0.167 0.000 1.051 795 V CA 1.785 64.026 62.300 -0.099 0.000 1.048 795 V CB -0.779 30.995 31.823 -0.082 0.000 0.666 795 V HN 0.618 nan 8.190 nan 0.000 0.456 796 Q N -0.406 119.245 119.800 -0.248 0.000 2.083 796 Q HA -0.067 4.274 4.340 0.001 0.000 0.198 796 Q C 2.283 178.031 176.000 -0.421 0.000 0.969 796 Q CA 1.516 56.981 55.803 -0.562 0.000 0.838 796 Q CB -0.172 28.263 28.738 -0.505 0.000 0.900 796 Q HN 0.560 nan 8.270 nan 0.000 0.436 797 I N 0.806 121.284 120.570 -0.154 0.000 2.361 797 I HA -0.260 3.911 4.170 0.001 0.000 0.251 797 I C 2.395 178.471 176.117 -0.068 0.000 1.133 797 I CA 0.802 62.082 61.300 -0.032 0.000 1.413 797 I CB -0.423 37.651 38.000 0.124 0.000 1.073 797 I HN 0.161 nan 8.210 nan 0.000 0.424 798 A N 1.085 123.875 122.820 -0.050 0.000 1.877 798 A HA -0.219 4.102 4.320 0.001 0.000 0.216 798 A C 2.338 179.804 177.584 -0.197 0.000 1.186 798 A CA 1.592 53.520 52.037 -0.180 0.000 0.620 798 A CB -0.449 18.540 19.000 -0.018 0.000 0.822 798 A HN 0.292 nan 8.150 nan 0.000 0.443 799 K N -0.769 119.537 120.400 -0.155 0.000 2.103 799 K HA -0.118 4.203 4.320 0.001 0.000 0.207 799 K C 2.095 178.676 176.600 -0.033 0.000 1.048 799 K CA 1.075 57.311 56.287 -0.085 0.000 0.930 799 K CB -0.415 32.026 32.500 -0.099 0.000 0.716 799 K HN 0.492 nan 8.250 nan 0.000 0.444 800 G N 1.159 109.916 108.800 -0.071 0.000 2.414 800 G HA2 -0.230 3.731 3.960 0.001 0.000 0.215 800 G HA3 -0.230 3.731 3.960 0.001 0.000 0.215 800 G C 1.431 176.284 174.900 -0.078 0.000 1.188 800 G CA 0.576 45.674 45.100 -0.005 0.000 0.783 800 G HN 0.057 nan 8.290 nan 0.000 0.537 801 M N 1.013 120.422 119.600 -0.319 0.000 2.159 801 M HA -0.047 4.434 4.480 0.001 0.000 0.263 801 M C 2.120 178.151 176.300 -0.450 0.000 1.063 801 M CA 0.672 55.606 55.300 -0.610 0.000 1.110 801 M CB -1.461 30.116 32.600 -1.706 0.000 1.374 801 M HN 0.375 nan 8.290 nan 0.000 0.411 802 N N -0.272 118.248 118.700 -0.300 0.000 2.223 802 N HA -0.218 4.523 4.740 0.001 0.000 0.185 802 N C 1.866 177.368 175.510 -0.014 0.000 1.016 802 N CA 1.055 54.074 53.050 -0.052 0.000 0.863 802 N CB -0.025 38.470 38.487 0.012 0.000 0.983 802 N HN 0.343 nan 8.380 nan 0.000 0.429 803 Y N 1.674 121.911 120.300 -0.106 0.000 2.200 803 Y HA -0.062 4.488 4.550 0.000 0.000 0.290 803 Y C 2.152 177.992 175.900 -0.101 0.000 1.137 803 Y CA 1.287 59.334 58.100 -0.088 0.000 1.163 803 Y CB -0.372 38.038 38.460 -0.083 0.000 0.988 803 Y HN 0.021 nan 8.280 nan 0.000 0.518 804 L N 0.115 121.261 121.223 -0.128 0.000 2.141 804 L HA -0.154 4.186 4.340 0.001 0.000 0.209 804 L C 2.489 179.271 176.870 -0.146 0.000 1.094 804 L CA 1.726 56.469 54.840 -0.162 0.000 0.763 804 L CB -0.538 41.526 42.059 0.008 0.000 0.908 804 L HN 0.342 nan 8.230 nan 0.000 0.437 805 E N 0.425 120.513 120.200 -0.186 0.000 2.046 805 E HA -0.212 4.139 4.350 0.001 0.000 0.190 805 E C 1.402 177.781 176.600 -0.369 0.000 0.982 805 E CA 1.158 57.293 56.400 -0.440 0.000 0.800 805 E CB 0.206 29.782 29.700 -0.207 0.000 0.756 805 E HN 0.370 nan 8.360 nan 0.000 0.449 806 D N 0.082 120.346 120.400 -0.228 0.000 2.310 806 D HA -0.070 4.571 4.640 0.001 0.000 0.212 806 D C 1.480 177.658 176.300 -0.203 0.000 0.965 806 D CA 0.598 54.492 54.000 -0.176 0.000 0.879 806 D CB -0.017 40.710 40.800 -0.122 0.000 0.921 806 D HN 0.107 nan 8.370 nan 0.000 0.510 807 R N 0.254 120.576 120.500 -0.296 0.000 2.317 807 R HA 0.195 4.536 4.340 0.001 0.000 0.208 807 R C -0.071 176.173 176.300 -0.094 0.000 0.914 807 R CA -0.167 55.770 56.100 -0.272 0.000 1.060 807 R CB 0.437 30.437 30.300 -0.500 0.000 1.015 807 R HN 0.037 nan 8.270 nan 0.000 0.498 808 R N 0.797 121.287 120.500 -0.018 0.000 3.146 808 R HA -0.162 4.179 4.340 0.001 0.000 0.250 808 R C -1.110 175.337 176.300 0.245 0.000 0.912 808 R CA 0.567 56.792 56.100 0.209 0.000 0.633 808 R CB -1.963 28.430 30.300 0.154 0.000 1.180 808 R HN 0.168 nan 8.270 nan 0.000 0.464 809 L N 0.317 121.732 121.223 0.321 0.000 2.410 809 L HA 0.563 4.904 4.340 0.001 0.000 0.270 809 L C 0.125 177.249 176.870 0.424 0.000 0.983 809 L CA -1.234 53.804 54.840 0.331 0.000 0.822 809 L CB 2.380 44.609 42.059 0.284 0.000 1.285 809 L HN -0.161 nan 8.230 nan 0.000 0.409 810 V N 1.721 121.814 119.914 0.298 0.000 2.394 810 V HA 0.200 4.320 4.120 0.001 0.000 0.282 810 V C 0.783 177.005 176.094 0.214 0.000 1.031 810 V CA -0.536 61.916 62.300 0.253 0.000 0.881 810 V CB 1.310 33.200 31.823 0.110 0.000 0.982 810 V HN 0.763 nan 8.190 nan 0.000 0.451 811 H N 4.743 123.941 119.070 0.213 0.000 2.268 811 H HA 0.055 4.612 4.556 0.001 0.000 0.304 811 H C 1.517 176.829 175.328 -0.027 0.000 1.064 811 H CA 2.137 58.274 56.048 0.148 0.000 1.316 811 H CB 0.326 30.214 29.762 0.210 0.000 1.386 811 H HN 0.708 nan 8.280 nan 0.000 0.496 812 R N -0.860 119.797 120.500 0.262 0.000 3.584 812 R HA -0.142 4.198 4.340 0.001 0.000 0.488 812 R C -0.488 175.880 176.300 0.114 0.000 0.869 812 R CA 1.046 57.144 56.100 -0.004 0.000 1.325 812 R CB -1.429 28.637 30.300 -0.390 0.000 2.015 812 R HN 0.389 nan 8.270 nan 0.000 0.489 813 D N 0.071 120.628 120.400 0.262 0.000 2.848 813 D HA 0.093 4.733 4.640 0.001 0.000 0.303 813 D C -0.843 175.384 176.300 -0.122 0.000 1.665 813 D CA -0.307 53.786 54.000 0.155 0.000 0.807 813 D CB 0.260 41.231 40.800 0.285 0.000 1.288 813 D HN 0.028 nan 8.370 nan 0.000 0.441 814 L N 1.784 122.831 121.223 -0.293 0.000 2.462 814 L HA 0.550 4.891 4.340 0.001 0.000 0.272 814 L C -0.274 176.567 176.870 -0.049 0.000 1.166 814 L CA 0.550 55.199 54.840 -0.319 0.000 0.880 814 L CB 0.405 42.401 42.059 -0.105 0.000 1.142 814 L HN 0.182 nan 8.230 nan 0.000 0.473 815 A N 3.832 126.589 122.820 -0.104 0.000 2.586 815 A HA 0.680 5.001 4.320 0.001 0.000 0.291 815 A C 0.466 178.025 177.584 -0.042 0.000 1.062 815 A CA -0.169 51.803 52.037 -0.108 0.000 0.666 815 A CB 0.297 18.869 19.000 -0.713 0.000 1.281 815 A HN 1.032 nan 8.150 nan 0.000 0.421 816 A N 0.389 123.251 122.820 0.069 0.000 2.024 816 A HA -0.143 4.178 4.320 0.001 0.000 0.220 816 A C 1.890 179.456 177.584 -0.029 0.000 1.164 816 A CA 2.013 54.072 52.037 0.037 0.000 0.643 816 A CB -0.571 18.496 19.000 0.111 0.000 0.806 816 A HN 1.019 nan 8.150 nan 0.000 0.451 817 R N -1.249 119.205 120.500 -0.076 0.000 2.236 817 R HA 0.072 4.413 4.340 0.001 0.000 0.208 817 R C 0.098 176.353 176.300 -0.075 0.000 1.036 817 R CA 1.148 57.197 56.100 -0.085 0.000 1.001 817 R CB -0.274 29.942 30.300 -0.140 0.000 0.896 817 R HN 0.281 nan 8.270 nan 0.000 0.464 818 N N 0.936 119.590 118.700 -0.077 0.000 2.273 818 N HA 0.138 4.878 4.740 0.001 0.000 0.231 818 N C -1.171 174.337 175.510 -0.004 0.000 1.134 818 N CA 0.027 53.067 53.050 -0.017 0.000 0.856 818 N CB 1.577 40.073 38.487 0.015 0.000 1.068 818 N HN -0.040 nan 8.380 nan 0.000 0.510 819 V N 2.100 121.986 119.914 -0.047 0.000 2.350 819 V HA 0.383 4.504 4.120 0.001 0.000 0.285 819 V C 0.182 176.206 176.094 -0.116 0.000 1.014 819 V CA -0.663 61.589 62.300 -0.079 0.000 0.831 819 V CB 1.823 33.575 31.823 -0.119 0.000 1.000 819 V HN 0.042 nan 8.190 nan 0.000 0.433 820 L N 4.689 125.854 121.223 -0.096 0.000 2.357 820 L HA 0.552 4.892 4.340 0.001 0.000 0.273 820 L C -0.229 176.540 176.870 -0.169 0.000 1.080 820 L CA -0.810 53.973 54.840 -0.095 0.000 0.803 820 L CB 1.854 43.893 42.059 -0.033 0.000 1.174 820 L HN 0.321 nan 8.230 nan 0.000 0.443 821 V N 2.903 122.708 119.914 -0.181 0.000 2.334 821 V HA 0.093 4.213 4.120 0.001 0.000 0.267 821 V C 0.832 176.846 176.094 -0.133 0.000 1.040 821 V CA -0.406 61.718 62.300 -0.294 0.000 0.866 821 V CB 1.027 32.543 31.823 -0.511 0.000 1.019 821 V HN 0.714 nan 8.190 nan 0.000 0.468 822 K N 3.975 124.327 120.400 -0.081 0.000 1.973 822 K HA -0.047 4.273 4.320 0.001 0.000 0.210 822 K C 0.996 177.558 176.600 -0.064 0.000 1.045 822 K CA 1.746 58.069 56.287 0.060 0.000 0.937 822 K CB 0.025 32.687 32.500 0.271 0.000 0.721 822 K HN 0.841 nan 8.250 nan 0.000 0.438 823 T N -3.720 110.687 114.554 -0.245 0.000 2.896 823 T HA 0.406 4.757 4.350 0.001 0.000 0.297 823 T C -2.472 171.846 174.700 -0.637 0.000 1.108 823 T CA -2.055 59.673 62.100 -0.619 0.000 1.004 823 T CB 1.695 70.325 68.868 -0.397 0.000 1.159 823 T HN -0.142 nan 8.240 nan 0.000 0.499 824 P HA -0.074 nan 4.420 nan 0.000 0.224 824 P C 0.887 178.256 177.300 0.115 0.000 1.142 824 P CA 0.961 63.915 63.100 -0.243 0.000 0.778 824 P CB 0.031 31.745 31.700 0.022 0.000 0.764 825 Q N -1.963 117.745 119.800 -0.154 0.000 2.179 825 Q HA 0.157 4.498 4.340 0.001 0.000 0.213 825 Q C -0.324 175.681 176.000 0.008 0.000 0.833 825 Q CA 0.058 55.761 55.803 -0.166 0.000 0.990 825 Q CB -0.210 28.356 28.738 -0.288 0.000 1.132 825 Q HN 0.343 nan 8.270 nan 0.000 0.493 826 H N 0.422 119.439 119.070 -0.087 0.000 3.224 826 H HA 0.461 5.018 4.556 0.001 0.000 0.331 826 H C -1.412 173.872 175.328 -0.073 0.000 1.002 826 H CA -0.710 55.315 56.048 -0.039 0.000 1.473 826 H CB 1.251 30.968 29.762 -0.076 0.000 1.830 826 H HN 0.035 nan 8.280 nan 0.000 0.485 827 V N 2.021 121.713 119.914 -0.371 0.000 2.815 827 V HA 0.725 4.845 4.120 0.001 0.000 0.314 827 V C -0.697 175.207 176.094 -0.318 0.000 1.064 827 V CA -0.882 61.211 62.300 -0.345 0.000 0.952 827 V CB 2.082 33.697 31.823 -0.346 0.000 1.020 827 V HN 0.709 nan 8.190 nan 0.000 0.439 828 K N 3.068 123.343 120.400 -0.207 0.000 2.400 828 K HA 0.724 5.045 4.320 0.001 0.000 0.246 828 K C -1.361 175.209 176.600 -0.049 0.000 0.995 828 K CA -0.839 55.382 56.287 -0.110 0.000 0.840 828 K CB 2.867 35.319 32.500 -0.080 0.000 1.293 828 K HN 0.669 nan 8.250 nan 0.000 0.445 829 I N 1.566 122.142 120.570 0.009 0.000 2.377 829 I HA 0.288 4.459 4.170 0.001 0.000 0.293 829 I C 0.118 176.310 176.117 0.124 0.000 0.987 829 I CA -0.615 60.733 61.300 0.080 0.000 1.185 829 I CB 1.806 39.889 38.000 0.138 0.000 1.341 829 I HN 0.715 nan 8.210 nan 0.000 0.455 830 T N -0.391 114.262 114.554 0.164 0.000 2.916 830 T HA 0.425 4.775 4.350 0.001 0.000 0.292 830 T C -0.145 174.664 174.700 0.181 0.000 1.064 830 T CA -0.527 61.647 62.100 0.123 0.000 1.011 830 T CB 2.165 71.074 68.868 0.068 0.000 1.152 830 T HN 0.685 nan 8.240 nan 0.000 0.510 831 D N -0.798 119.651 120.400 0.082 0.000 3.099 831 D HA -0.155 4.486 4.640 0.001 0.000 0.213 831 D C -0.203 175.979 176.300 -0.196 0.000 1.121 831 D CA 0.670 54.686 54.000 0.027 0.000 0.951 831 D CB -1.646 39.247 40.800 0.155 0.000 1.102 831 D HN 0.676 nan 8.370 nan 0.000 0.423 832 F N 0.863 120.562 119.950 -0.418 0.000 2.563 832 F HA 0.357 4.884 4.527 0.001 0.000 0.363 832 F C 1.656 177.238 175.800 -0.362 0.000 1.123 832 F CA 1.605 59.216 58.000 -0.648 0.000 1.307 832 F CB 0.693 39.474 39.000 -0.364 0.000 1.115 832 F HN 0.150 nan 8.300 nan 0.000 0.592 833 G N 4.958 112.970 108.800 -1.313 0.000 2.184 833 G HA2 -0.289 3.671 3.960 0.001 0.000 0.264 833 G HA3 -0.289 3.671 3.960 0.001 0.000 0.264 833 G C 0.791 175.328 174.900 -0.605 0.000 0.975 833 G CA 0.305 44.748 45.100 -1.096 0.000 0.642 833 G HN 0.650 nan 8.290 nan 0.000 0.536 834 L N -0.002 120.895 121.223 -0.543 0.000 2.131 834 L HA 0.137 4.477 4.340 0.001 0.000 0.206 834 L C 3.215 179.596 176.870 -0.814 0.000 1.087 834 L CA 2.489 56.983 54.840 -0.576 0.000 0.767 834 L CB -1.358 40.391 42.059 -0.516 0.000 0.917 834 L HN 0.490 nan 8.230 nan 0.000 0.441 835 A N 0.194 122.554 122.820 -0.766 0.000 1.877 835 A HA -0.271 4.050 4.320 0.001 0.000 0.216 835 A C 2.290 179.612 177.584 -0.437 0.000 1.186 835 A CA 1.980 53.623 52.037 -0.658 0.000 0.620 835 A CB -0.453 18.278 19.000 -0.448 0.000 0.822 835 A HN 0.246 nan 8.150 nan 0.000 0.443 836 K N -0.126 120.042 120.400 -0.387 0.000 2.113 836 K HA -0.055 4.266 4.320 0.001 0.000 0.208 836 K C 0.845 177.315 176.600 -0.217 0.000 1.047 836 K CA 0.749 56.875 56.287 -0.269 0.000 0.928 836 K CB -0.719 31.624 32.500 -0.262 0.000 0.716 836 K HN 0.524 nan 8.250 nan 0.000 0.446 854 I N 1.095 121.772 120.570 0.179 0.000 2.113 854 I HA -0.316 3.855 4.170 0.001 0.000 0.242 854 I C 1.841 178.015 176.117 0.095 0.000 1.057 854 I CA 1.696 63.054 61.300 0.096 0.000 1.314 854 I CB -0.546 37.464 38.000 0.015 0.000 1.022 854 I HN 0.267 nan 8.210 nan 0.000 0.408 855 K N -1.033 119.468 120.400 0.168 0.000 2.362 855 K HA -0.157 4.164 4.320 0.001 0.000 0.200 855 K C 1.884 178.466 176.600 -0.030 0.000 1.046 855 K CA 0.955 57.216 56.287 -0.044 0.000 0.952 855 K CB -0.059 32.341 32.500 -0.167 0.000 0.753 855 K HN 0.491 nan 8.250 nan 0.000 0.466 856 W N 0.773 122.159 121.300 0.144 0.000 3.114 856 W HA 0.207 4.868 4.660 0.001 0.000 0.279 856 W C 0.458 177.106 176.519 0.216 0.000 1.277 856 W CA -0.338 57.145 57.345 0.229 0.000 1.630 856 W CB 0.169 29.750 29.460 0.201 0.000 1.087 856 W HN 0.004 nan 8.180 nan 0.000 0.637 857 M N 0.663 120.408 119.600 0.240 0.000 2.242 857 M HA 0.293 4.774 4.480 0.001 0.000 0.344 857 M C 0.680 176.670 176.300 -0.518 0.000 1.140 857 M CA -0.085 55.225 55.300 0.017 0.000 1.160 857 M CB 0.777 33.384 32.600 0.012 0.000 1.491 857 M HN -0.268 nan 8.290 nan 0.000 0.459 858 A N 2.041 124.445 122.820 -0.693 0.000 2.386 858 A HA 0.176 4.497 4.320 0.001 0.000 0.248 858 A C 0.872 177.855 177.584 -1.002 0.000 1.082 858 A CA -0.561 50.616 52.037 -1.433 0.000 0.789 858 A CB 0.234 18.920 19.000 -0.523 0.000 1.025 858 A HN 0.972 nan 8.150 nan 0.000 0.490 859 L N 1.160 121.686 121.223 -1.162 0.000 2.021 859 L HA -0.231 4.110 4.340 0.001 0.000 0.215 859 L C 2.594 179.263 176.870 -0.335 0.000 1.074 859 L CA 2.925 57.428 54.840 -0.560 0.000 0.760 859 L CB -0.659 41.196 42.059 -0.340 0.000 0.889 859 L HN 0.906 nan 8.230 nan 0.000 0.433 860 E N -1.324 118.721 120.200 -0.258 0.000 2.265 860 E HA -0.174 4.177 4.350 0.001 0.000 0.196 860 E C 1.820 178.297 176.600 -0.205 0.000 0.996 860 E CA 1.491 57.821 56.400 -0.118 0.000 0.832 860 E CB -0.528 29.131 29.700 -0.069 0.000 0.756 860 E HN 0.603 nan 8.360 nan 0.000 0.491 861 S N 1.042 116.538 115.700 -0.341 0.000 2.395 861 S HA 0.053 4.524 4.470 0.001 0.000 0.225 861 S C 2.126 176.518 174.600 -0.347 0.000 1.027 861 S CA 0.835 58.730 58.200 -0.508 0.000 0.965 861 S CB -0.176 62.724 63.200 -0.500 0.000 0.812 861 S HN 0.265 nan 8.310 nan 0.000 0.482 862 I N 1.362 121.766 120.570 -0.276 0.000 2.286 862 I HA -0.118 4.053 4.170 0.001 0.000 0.245 862 I C 1.971 177.953 176.117 -0.225 0.000 1.104 862 I CA 1.086 62.259 61.300 -0.211 0.000 1.397 862 I CB -0.400 37.467 38.000 -0.222 0.000 1.072 862 I HN 0.214 nan 8.210 nan 0.000 0.417 863 L N -0.280 120.770 121.223 -0.288 0.000 2.068 863 L HA -0.114 4.226 4.340 0.001 0.000 0.204 863 L C 1.500 178.026 176.870 -0.574 0.000 1.076 863 L CA 1.452 56.017 54.840 -0.458 0.000 0.753 863 L CB -0.545 41.163 42.059 -0.584 0.000 0.910 863 L HN 0.313 nan 8.230 nan 0.000 0.439 864 H N -1.433 117.552 119.070 -0.142 0.000 2.662 864 H HA 0.275 4.831 4.556 0.001 0.000 0.268 864 H C -0.136 175.102 175.328 -0.150 0.000 1.152 864 H CA -0.570 55.406 56.048 -0.121 0.000 1.072 864 H CB 0.527 30.224 29.762 -0.107 0.000 1.660 864 H HN -0.043 nan 8.280 nan 0.000 0.584 865 R N 0.399 120.814 120.500 -0.142 0.000 3.610 865 R HA -0.170 4.170 4.340 0.001 0.000 0.274 865 R C -0.682 175.405 176.300 -0.355 0.000 1.123 865 R CA 0.390 56.360 56.100 -0.216 0.000 0.747 865 R CB -2.622 27.671 30.300 -0.011 0.000 1.149 865 R HN 0.502 nan 8.270 nan 0.000 0.471 866 I N 1.031 121.358 120.570 -0.406 0.000 2.365 866 I HA 0.176 4.346 4.170 0.001 0.000 0.291 866 I C 0.134 175.934 176.117 -0.528 0.000 1.004 866 I CA -0.389 60.726 61.300 -0.309 0.000 1.311 866 I CB 0.671 38.583 38.000 -0.147 0.000 1.401 866 I HN -0.048 nan 8.210 nan 0.000 0.491 867 Y N 4.299 124.600 120.300 0.002 0.000 2.332 867 Y HA 0.366 4.917 4.550 0.001 0.000 0.326 867 Y C 0.535 176.426 175.900 -0.016 0.000 0.978 867 Y CA -0.750 57.358 58.100 0.013 0.000 1.205 867 Y CB 1.823 40.297 38.460 0.024 0.000 1.131 867 Y HN 0.556 nan 8.280 nan 0.000 0.462 868 T N -2.985 111.636 114.554 0.112 0.000 2.762 868 T HA 0.290 4.640 4.350 0.001 0.000 0.272 868 T C 0.699 175.432 174.700 0.055 0.000 0.982 868 T CA -0.584 61.514 62.100 -0.004 0.000 1.013 868 T CB 1.021 69.888 68.868 -0.002 0.000 1.309 868 T HN 0.596 nan 8.240 nan 0.000 0.572 869 H N 0.121 119.286 119.070 0.158 0.000 2.462 869 H HA 0.061 4.618 4.556 0.001 0.000 0.292 869 H C 2.179 177.597 175.328 0.150 0.000 1.049 869 H CA 1.244 57.409 56.048 0.195 0.000 1.334 869 H CB 0.089 29.945 29.762 0.157 0.000 1.404 869 H HN 0.502 nan 8.280 nan 0.000 0.544 870 Q N 0.350 120.267 119.800 0.195 0.000 2.245 870 Q HA -0.036 4.305 4.340 0.001 0.000 0.201 870 Q C 2.259 178.388 176.000 0.215 0.000 0.955 870 Q CA 0.988 56.867 55.803 0.127 0.000 0.870 870 Q CB -0.222 28.573 28.738 0.096 0.000 0.945 870 Q HN 0.480 nan 8.270 nan 0.000 0.461 871 S N 0.172 116.004 115.700 0.221 0.000 2.555 871 S HA -0.074 4.397 4.470 0.001 0.000 0.230 871 S C 0.983 175.805 174.600 0.371 0.000 0.978 871 S CA 0.833 59.184 58.200 0.250 0.000 0.934 871 S CB 0.122 63.420 63.200 0.163 0.000 0.766 871 S HN 0.085 nan 8.310 nan 0.000 0.533 872 D N 1.378 122.019 120.400 0.401 0.000 2.262 872 D HA 0.124 4.764 4.640 0.001 0.000 0.212 872 D C 1.962 178.610 176.300 0.580 0.000 0.964 872 D CA 0.562 54.871 54.000 0.514 0.000 0.875 872 D CB -0.214 40.952 40.800 0.610 0.000 0.996 872 D HN 0.302 nan 8.370 nan 0.000 0.497 873 V N 1.003 121.097 119.914 0.300 0.000 2.720 873 V HA -0.181 3.940 4.120 0.001 0.000 0.256 873 V C 2.035 178.346 176.094 0.362 0.000 1.082 873 V CA 0.996 63.331 62.300 0.058 0.000 1.101 873 V CB -0.383 31.254 31.823 -0.311 0.000 0.693 873 V HN 0.377 nan 8.190 nan 0.000 0.479 874 W N 1.320 122.786 121.300 0.275 0.000 2.407 874 W HA -0.101 4.559 4.660 0.001 0.000 0.305 874 W C 2.459 179.269 176.519 0.484 0.000 1.196 874 W CA 1.682 59.264 57.345 0.396 0.000 1.311 874 W CB -0.492 29.171 29.460 0.338 0.000 1.135 874 W HN 0.323 nan 8.180 nan 0.000 0.514 875 S N 0.005 116.188 115.700 0.806 0.000 2.442 875 S HA -0.241 4.230 4.470 0.001 0.000 0.236 875 S C 1.397 176.365 174.600 0.613 0.000 1.007 875 S CA 1.483 60.096 58.200 0.688 0.000 0.965 875 S CB -0.738 62.772 63.200 0.516 0.000 0.773 875 S HN 0.437 nan 8.310 nan 0.000 0.504 876 Y N 2.159 122.743 120.300 0.473 0.000 2.206 876 Y HA 0.119 4.670 4.550 0.001 0.000 0.292 876 Y C 2.385 178.495 175.900 0.349 0.000 1.123 876 Y CA 1.128 59.469 58.100 0.402 0.000 1.142 876 Y CB -0.983 37.787 38.460 0.516 0.000 1.006 876 Y HN 0.181 nan 8.280 nan 0.000 0.518 877 G N -0.009 108.991 108.800 0.334 0.000 2.440 877 G HA2 -0.262 3.698 3.960 0.001 0.000 0.218 877 G HA3 -0.262 3.698 3.960 0.001 0.000 0.218 877 G C 1.612 176.769 174.900 0.429 0.000 1.154 877 G CA 1.634 46.811 45.100 0.129 0.000 0.767 877 G HN 0.369 nan 8.290 nan 0.000 0.552 878 V N 0.770 121.052 119.914 0.612 0.000 2.407 878 V HA -0.173 3.948 4.120 0.001 0.000 0.248 878 V C 3.074 179.431 176.094 0.438 0.000 1.055 878 V CA 2.249 64.816 62.300 0.446 0.000 1.049 878 V CB -0.967 30.975 31.823 0.199 0.000 0.662 878 V HN 0.367 nan 8.190 nan 0.000 0.455 879 T N 0.244 115.021 114.554 0.372 0.000 2.708 879 T HA -0.158 4.193 4.350 0.001 0.000 0.266 879 T C 2.006 176.772 174.700 0.110 0.000 1.037 879 T CA 1.717 63.972 62.100 0.259 0.000 1.146 879 T CB -0.239 68.704 68.868 0.125 0.000 0.865 879 T HN 0.290 nan 8.240 nan 0.000 0.435 880 V N 0.061 119.942 119.914 -0.055 0.000 2.332 880 V HA -0.199 3.922 4.120 0.001 0.000 0.248 880 V C 1.975 178.128 176.094 0.097 0.000 1.055 880 V CA 1.729 63.980 62.300 -0.081 0.000 1.038 880 V CB -0.702 31.029 31.823 -0.154 0.000 0.651 880 V HN 0.640 nan 8.190 nan 0.000 0.450 881 W N 1.138 122.482 121.300 0.073 0.000 2.355 881 W HA -0.183 4.478 4.660 0.001 0.000 0.309 881 W C 2.411 178.955 176.519 0.042 0.000 1.206 881 W CA 2.007 59.414 57.345 0.104 0.000 1.284 881 W CB -0.138 29.441 29.460 0.198 0.000 1.145 881 W HN 0.266 nan 8.180 nan 0.000 0.502 882 E N 0.098 120.471 120.200 0.288 0.000 2.130 882 E HA -0.279 4.072 4.350 0.001 0.000 0.196 882 E C 2.165 178.711 176.600 -0.091 0.000 0.998 882 E CA 1.930 58.393 56.400 0.106 0.000 0.806 882 E CB -0.601 29.288 29.700 0.315 0.000 0.738 882 E HN 0.379 nan 8.360 nan 0.000 0.459 883 L N 0.012 121.196 121.223 -0.065 0.000 2.056 883 L HA -0.157 4.184 4.340 0.001 0.000 0.207 883 L C 2.392 179.055 176.870 -0.345 0.000 1.078 883 L CA 0.627 55.402 54.840 -0.109 0.000 0.749 883 L CB -0.261 41.782 42.059 -0.026 0.000 0.901 883 L HN 0.232 nan 8.230 nan 0.000 0.433 884 M N -0.696 118.683 119.600 -0.367 0.000 2.419 884 M HA -0.036 4.445 4.480 0.001 0.000 0.264 884 M C 1.925 177.844 176.300 -0.635 0.000 1.082 884 M CA 1.304 56.314 55.300 -0.483 0.000 1.119 884 M CB -1.314 31.129 32.600 -0.263 0.000 1.398 884 M HN 0.332 nan 8.290 nan 0.000 0.453 885 T N -3.665 110.506 114.554 -0.637 0.000 3.206 885 T HA 0.213 4.564 4.350 0.001 0.000 0.253 885 T C 0.349 174.956 174.700 -0.156 0.000 1.042 885 T CA -0.483 61.321 62.100 -0.493 0.000 0.931 885 T CB -0.845 67.469 68.868 -0.924 0.000 1.029 885 T HN 0.214 nan 8.240 nan 0.000 0.564 886 F N 1.529 121.400 119.950 -0.131 0.000 3.100 886 F HA -0.121 4.407 4.527 0.001 0.000 0.283 886 F C 1.452 177.237 175.800 -0.024 0.000 0.900 886 F CA 0.970 58.950 58.000 -0.033 0.000 1.010 886 F CB -2.123 36.865 39.000 -0.021 0.000 1.029 886 F HN 0.656 nan 8.300 nan 0.000 0.637 887 G N -1.036 107.795 108.800 0.051 0.000 2.138 887 G HA2 -0.151 3.810 3.960 0.001 0.000 0.193 887 G HA3 -0.151 3.810 3.960 0.001 0.000 0.193 887 G C 0.219 175.172 174.900 0.088 0.000 0.998 887 G CA -0.130 45.025 45.100 0.090 0.000 0.668 887 G HN 0.589 nan 8.290 nan 0.000 0.516 888 S N 0.631 116.322 115.700 -0.015 0.000 2.560 888 S HA 0.346 4.816 4.470 0.001 0.000 0.284 888 S C 0.803 175.542 174.600 0.233 0.000 1.327 888 S CA 0.071 58.291 58.200 0.034 0.000 1.055 888 S CB 0.734 63.859 63.200 -0.123 0.000 0.868 888 S HN 0.482 nan 8.310 nan 0.000 0.506 889 K N 3.020 123.572 120.400 0.253 0.000 2.401 889 K HA 0.210 4.530 4.320 0.001 0.000 0.278 889 K C -2.510 174.268 176.600 0.295 0.000 1.018 889 K CA -1.101 55.355 56.287 0.281 0.000 0.981 889 K CB -0.121 32.497 32.500 0.196 0.000 0.933 889 K HN 0.301 nan 8.250 nan 0.000 0.477 890 P HA 0.086 nan 4.420 nan 0.000 0.284 890 P C -1.081 176.039 177.300 -0.300 0.000 1.253 890 P CA -0.401 62.429 63.100 -0.450 0.000 0.800 890 P CB 0.266 31.497 31.700 -0.782 0.000 0.961 891 Y N -1.159 118.913 120.300 -0.380 0.000 3.396 891 Y HA -0.283 4.268 4.550 0.001 0.000 0.214 891 Y C 0.795 176.625 175.900 -0.116 0.000 1.203 891 Y CA 0.249 58.200 58.100 -0.248 0.000 1.401 891 Y CB -2.265 36.030 38.460 -0.274 0.000 1.409 891 Y HN 0.368 nan 8.280 nan 0.000 0.594 892 D N 0.285 120.705 120.400 0.034 0.000 2.472 892 D HA 0.315 4.956 4.640 0.001 0.000 0.237 892 D C 1.394 177.726 176.300 0.054 0.000 1.141 892 D CA 2.080 56.119 54.000 0.064 0.000 0.875 892 D CB 0.763 41.612 40.800 0.083 0.000 1.192 892 D HN 0.537 nan 8.370 nan 0.000 0.450 893 G N 2.911 111.741 108.800 0.050 0.000 2.458 893 G HA2 -0.299 3.661 3.960 0.001 0.000 0.237 893 G HA3 -0.299 3.661 3.960 0.001 0.000 0.237 893 G C 0.694 175.612 174.900 0.028 0.000 1.113 893 G CA 0.331 45.453 45.100 0.037 0.000 0.655 893 G HN 0.591 nan 8.290 nan 0.000 0.513 894 I N 3.977 124.567 120.570 0.033 0.000 2.421 894 I HA 0.279 4.449 4.170 0.001 0.000 0.291 894 I C -1.628 174.488 176.117 -0.002 0.000 1.089 894 I CA -1.820 59.489 61.300 0.015 0.000 1.354 894 I CB 0.849 38.864 38.000 0.026 0.000 1.413 894 I HN -0.018 nan 8.210 nan 0.000 0.513 895 P HA -0.050 nan 4.420 nan 0.000 0.270 895 P C 0.313 177.588 177.300 -0.041 0.000 1.221 895 P CA 0.051 63.141 63.100 -0.016 0.000 0.788 895 P CB 0.777 32.466 31.700 -0.018 0.000 0.904 896 A N 1.219 124.021 122.820 -0.030 0.000 1.984 896 A HA -0.074 4.247 4.320 0.001 0.000 0.214 896 A C 2.038 179.585 177.584 -0.061 0.000 1.173 896 A CA 1.359 53.367 52.037 -0.048 0.000 0.673 896 A CB -1.536 17.460 19.000 -0.007 0.000 0.830 896 A HN 0.573 nan 8.150 nan 0.000 0.453 897 S N 0.928 116.601 115.700 -0.044 0.000 2.440 897 S HA -0.175 4.296 4.470 0.001 0.000 0.238 897 S C 0.770 175.332 174.600 -0.063 0.000 1.010 897 S CA 1.262 59.434 58.200 -0.046 0.000 0.972 897 S CB -0.442 62.738 63.200 -0.033 0.000 0.774 897 S HN 0.787 nan 8.310 nan 0.000 0.501 898 E N -0.202 119.953 120.200 -0.076 0.000 4.170 898 E HA 0.352 4.703 4.350 0.001 0.000 0.215 898 E C 0.162 176.687 176.600 -0.124 0.000 1.119 898 E CA -0.437 55.911 56.400 -0.087 0.000 1.396 898 E CB 0.330 29.992 29.700 -0.064 0.000 1.182 898 E HN 0.267 nan 8.360 nan 0.000 0.438 899 I N 0.629 121.098 120.570 -0.169 0.000 2.867 899 I HA -0.099 4.072 4.170 0.001 0.000 0.265 899 I C 1.880 177.852 176.117 -0.242 0.000 1.162 899 I CA 0.657 61.796 61.300 -0.268 0.000 1.471 899 I CB -0.596 37.179 38.000 -0.375 0.000 1.123 899 I HN 0.192 nan 8.210 nan 0.000 0.440 900 S N 1.374 116.959 115.700 -0.191 0.000 2.380 900 S HA -0.197 4.273 4.470 0.001 0.000 0.229 900 S C 2.209 176.733 174.600 -0.126 0.000 1.043 900 S CA 1.875 59.975 58.200 -0.167 0.000 1.038 900 S CB -0.463 62.646 63.200 -0.152 0.000 0.872 900 S HN 0.420 nan 8.310 nan 0.000 0.456 901 S N 2.463 118.097 115.700 -0.109 0.000 2.359 901 S HA -0.141 4.330 4.470 0.001 0.000 0.222 901 S C 2.038 176.598 174.600 -0.067 0.000 1.038 901 S CA 1.692 59.846 58.200 -0.077 0.000 1.051 901 S CB -0.779 62.381 63.200 -0.068 0.000 0.944 901 S HN 0.758 nan 8.310 nan 0.000 0.433 902 I N -0.337 120.182 120.570 -0.085 0.000 2.454 902 I HA -0.096 4.074 4.170 0.001 0.000 0.254 902 I C 1.785 177.876 176.117 -0.044 0.000 1.156 902 I CA 1.210 62.473 61.300 -0.063 0.000 1.433 902 I CB -0.203 37.751 38.000 -0.077 0.000 1.082 902 I HN 0.108 nan 8.210 nan 0.000 0.432 903 L N 1.512 122.694 121.223 -0.069 0.000 2.072 903 L HA -0.061 4.279 4.340 0.001 0.000 0.205 903 L C 2.601 179.493 176.870 0.036 0.000 1.079 903 L CA 1.675 56.515 54.840 0.000 0.000 0.752 903 L CB -1.103 40.937 42.059 -0.032 0.000 0.906 903 L HN 0.332 nan 8.230 nan 0.000 0.436 904 E N -0.470 119.728 120.200 -0.004 0.000 2.150 904 E HA -0.167 4.184 4.350 0.001 0.000 0.193 904 E C 1.175 177.787 176.600 0.020 0.000 0.985 904 E CA 0.614 57.020 56.400 0.009 0.000 0.814 904 E CB -0.043 29.648 29.700 -0.015 0.000 0.752 904 E HN 0.323 nan 8.360 nan 0.000 0.466 905 K N 0.063 120.470 120.400 0.012 0.000 2.522 905 K HA 0.070 4.390 4.320 0.001 0.000 0.194 905 K C 0.916 177.535 176.600 0.031 0.000 1.026 905 K CA 0.603 56.900 56.287 0.016 0.000 1.119 905 K CB 0.292 32.795 32.500 0.005 0.000 0.856 905 K HN 0.263 nan 8.250 nan 0.000 0.513 906 G N 1.891 110.720 108.800 0.048 0.000 2.176 906 G HA2 -0.219 3.741 3.960 0.001 0.000 0.252 906 G HA3 -0.219 3.741 3.960 0.001 0.000 0.252 906 G C -0.439 174.499 174.900 0.064 0.000 1.024 906 G CA -0.043 45.095 45.100 0.063 0.000 0.755 906 G HN 0.240 nan 8.290 nan 0.000 0.507 907 E N 0.190 120.424 120.200 0.057 0.000 2.156 907 E HA 0.573 4.923 4.350 0.001 0.000 0.279 907 E C 0.679 177.319 176.600 0.066 0.000 0.965 907 E CA -0.441 55.992 56.400 0.056 0.000 0.789 907 E CB 1.260 30.983 29.700 0.040 0.000 1.098 907 E HN 0.328 nan 8.360 nan 0.000 0.397 908 R N 1.430 121.961 120.500 0.050 0.000 2.930 908 R HA 0.516 4.856 4.340 0.001 0.000 0.257 908 R C 0.208 176.394 176.300 -0.190 0.000 1.107 908 R CA -1.178 54.889 56.100 -0.054 0.000 0.999 908 R CB 0.757 31.090 30.300 0.054 0.000 1.209 908 R HN 0.413 nan 8.270 nan 0.000 0.486 909 L N 3.431 124.270 121.223 -0.639 0.000 2.506 909 L HA 0.122 4.463 4.340 0.001 0.000 0.281 909 L C -1.611 175.180 176.870 -0.132 0.000 1.228 909 L CA -1.093 53.275 54.840 -0.787 0.000 0.850 909 L CB 0.052 41.139 42.059 -1.620 0.000 1.110 909 L HN 0.240 nan 8.230 nan 0.000 0.496 910 P HA 0.041 nan 4.420 nan 0.000 0.284 910 P C -1.131 176.173 177.300 0.006 0.000 1.253 910 P CA -0.706 62.426 63.100 0.053 0.000 0.800 910 P CB 0.989 32.712 31.700 0.039 0.000 0.961 911 Q N 3.767 123.176 119.800 -0.651 0.000 2.308 911 Q HA 0.009 4.349 4.340 0.001 0.000 0.313 911 Q C -1.918 173.930 176.000 -0.253 0.000 1.075 911 Q CA -0.873 54.306 55.803 -1.041 0.000 0.995 911 Q CB -0.339 27.651 28.738 -1.247 0.000 1.107 911 Q HN 0.306 nan 8.270 nan 0.000 0.380 912 P HA 0.033 nan 4.420 nan 0.000 0.268 912 P C -2.286 174.961 177.300 -0.090 0.000 1.205 912 P CA -1.014 62.016 63.100 -0.116 0.000 0.771 912 P CB 0.568 32.146 31.700 -0.203 0.000 0.858 913 P HA -0.138 nan 4.420 nan 0.000 0.216 913 P C 1.445 178.743 177.300 -0.004 0.000 1.153 913 P CA 1.119 64.203 63.100 -0.026 0.000 0.848 913 P CB -0.412 31.286 31.700 -0.002 0.000 0.787 914 I N -3.206 117.370 120.570 0.011 0.000 2.226 914 I HA -0.127 4.044 4.170 0.001 0.000 0.245 914 I C 0.638 176.771 176.117 0.028 0.000 1.100 914 I CA 0.892 62.214 61.300 0.037 0.000 1.374 914 I CB -1.384 36.654 38.000 0.064 0.000 1.057 914 I HN -0.197 nan 8.210 nan 0.000 0.413 915 C N 3.218 122.525 119.300 0.012 0.000 2.657 915 C HA 0.269 4.729 4.460 0.001 0.000 0.420 915 C C 1.379 176.406 174.990 0.062 0.000 1.323 915 C CA -0.035 59.015 59.018 0.053 0.000 1.894 915 C CB -0.246 27.540 27.740 0.076 0.000 2.681 915 C HN 0.609 nan 8.230 nan 0.000 0.613 916 T N 0.824 115.434 114.554 0.093 0.000 2.874 916 T HA 0.263 4.614 4.350 0.001 0.000 0.281 916 T C 1.105 175.876 174.700 0.117 0.000 0.994 916 T CA -0.623 61.525 62.100 0.081 0.000 1.015 916 T CB 0.586 69.493 68.868 0.065 0.000 1.028 916 T HN 0.464 nan 8.240 nan 0.000 0.523 917 I N 0.840 121.470 120.570 0.100 0.000 2.264 917 I HA -0.117 4.053 4.170 0.001 0.000 0.248 917 I C 1.612 177.800 176.117 0.118 0.000 1.111 917 I CA 1.553 62.933 61.300 0.134 0.000 1.382 917 I CB -0.816 37.240 38.000 0.094 0.000 1.060 917 I HN 0.704 nan 8.210 nan 0.000 0.418 918 D N -0.319 120.139 120.400 0.096 0.000 2.149 918 D HA -0.154 4.487 4.640 0.001 0.000 0.198 918 D C 2.380 178.711 176.300 0.051 0.000 0.990 918 D CA 1.524 55.573 54.000 0.082 0.000 0.839 918 D CB -0.240 40.654 40.800 0.158 0.000 0.948 918 D HN 0.282 nan 8.370 nan 0.000 0.460 919 V N 0.104 120.086 119.914 0.112 0.000 2.283 919 V HA -0.238 3.883 4.120 0.001 0.000 0.243 919 V C 2.095 178.242 176.094 0.088 0.000 1.039 919 V CA 1.278 63.631 62.300 0.087 0.000 1.016 919 V CB -0.656 31.273 31.823 0.175 0.000 0.650 919 V HN 0.192 nan 8.190 nan 0.000 0.449 920 Y N -0.154 120.151 120.300 0.009 0.000 2.224 920 Y HA -0.207 4.344 4.550 0.001 0.000 0.289 920 Y C 2.459 178.309 175.900 -0.083 0.000 1.146 920 Y CA 1.432 59.530 58.100 -0.003 0.000 1.182 920 Y CB -0.217 38.271 38.460 0.046 0.000 0.983 920 Y HN 0.105 nan 8.280 nan 0.000 0.524 921 M N -0.352 119.152 119.600 -0.160 0.000 2.358 921 M HA -0.172 4.309 4.480 0.001 0.000 0.264 921 M C 2.087 178.195 176.300 -0.320 0.000 1.064 921 M CA 1.206 56.344 55.300 -0.270 0.000 1.093 921 M CB -0.953 31.570 32.600 -0.129 0.000 1.401 921 M HN 0.372 nan 8.290 nan 0.000 0.440 922 I N -0.549 119.852 120.570 -0.282 0.000 2.193 922 I HA -0.309 3.861 4.170 0.001 0.000 0.240 922 I C 2.252 178.127 176.117 -0.403 0.000 1.084 922 I CA 1.056 62.171 61.300 -0.308 0.000 1.365 922 I CB -0.301 37.498 38.000 -0.335 0.000 1.064 922 I HN 0.217 nan 8.210 nan 0.000 0.410 923 M N -0.069 119.265 119.600 -0.444 0.000 2.106 923 M HA -0.239 4.241 4.480 0.001 0.000 0.259 923 M C 2.392 177.811 176.300 -1.469 0.000 1.068 923 M CA 1.729 56.545 55.300 -0.806 0.000 1.100 923 M CB -0.504 31.757 32.600 -0.566 0.000 1.351 923 M HN 0.033 nan 8.290 nan 0.000 0.404 924 R N 0.966 120.803 120.500 -1.104 0.000 2.081 924 R HA -0.071 4.269 4.340 0.001 0.000 0.235 924 R C 1.827 177.758 176.300 -0.614 0.000 1.131 924 R CA 1.694 57.271 56.100 -0.872 0.000 0.960 924 R CB -0.385 29.495 30.300 -0.699 0.000 0.856 924 R HN 0.299 nan 8.270 nan 0.000 0.436 925 K N -0.919 119.182 120.400 -0.498 0.000 2.152 925 K HA -0.133 4.188 4.320 0.001 0.000 0.206 925 K C 2.002 178.385 176.600 -0.362 0.000 1.048 925 K CA 1.466 57.553 56.287 -0.335 0.000 0.933 925 K CB -0.187 32.157 32.500 -0.260 0.000 0.721 925 K HN 0.258 nan 8.250 nan 0.000 0.447 926 C N -0.210 118.744 119.300 -0.577 0.000 2.437 926 C HA -0.065 4.396 4.460 0.001 0.000 0.283 926 C C 0.807 175.476 174.990 -0.535 0.000 1.424 926 C CA -0.109 58.600 59.018 -0.514 0.000 1.782 926 C CB -0.743 26.644 27.740 -0.587 0.000 1.833 926 C HN 0.518 nan 8.230 nan 0.000 0.532 927 W N 0.660 121.594 121.300 -0.609 0.000 2.164 927 W HA 0.487 5.148 4.660 0.001 0.000 0.370 927 W C -0.202 176.062 176.519 -0.425 0.000 0.747 927 W CA -1.069 55.575 57.345 -1.169 0.000 2.688 927 W CB -1.112 27.558 29.460 -1.317 0.000 1.826 927 W HN 0.243 nan 8.180 nan 0.000 0.721 928 M N 0.930 120.562 119.600 0.055 0.000 2.314 928 M HA 0.202 4.683 4.480 0.001 0.000 0.342 928 M C 1.357 177.840 176.300 0.306 0.000 1.171 928 M CA -0.560 54.826 55.300 0.144 0.000 1.098 928 M CB 1.980 34.613 32.600 0.056 0.000 1.559 928 M HN -0.207 nan 8.290 nan 0.000 0.459 929 I N 0.453 121.168 120.570 0.241 0.000 2.226 929 I HA -0.171 3.999 4.170 0.001 0.000 0.245 929 I C 0.996 177.202 176.117 0.149 0.000 1.100 929 I CA 1.325 62.751 61.300 0.211 0.000 1.374 929 I CB -0.992 37.088 38.000 0.133 0.000 1.057 929 I HN 0.727 nan 8.210 nan 0.000 0.413 930 D N 1.834 122.298 120.400 0.107 0.000 2.359 930 D HA 0.157 4.798 4.640 0.001 0.000 0.273 930 D C 1.276 177.628 176.300 0.087 0.000 1.362 930 D CA 0.488 54.531 54.000 0.073 0.000 1.010 930 D CB 0.911 41.738 40.800 0.045 0.000 1.090 930 D HN 0.207 nan 8.370 nan 0.000 0.521 931 A N 4.381 127.255 122.820 0.090 0.000 1.859 931 A HA -0.244 4.077 4.320 0.001 0.000 0.218 931 A C 1.614 179.239 177.584 0.068 0.000 1.209 931 A CA 1.574 53.671 52.037 0.100 0.000 0.639 931 A CB -0.351 18.691 19.000 0.070 0.000 0.835 931 A HN 0.554 nan 8.150 nan 0.000 0.450 932 D N -0.510 119.915 120.400 0.041 0.000 2.348 932 D HA 0.066 4.706 4.640 0.001 0.000 0.248 932 D C 1.314 177.620 176.300 0.011 0.000 1.142 932 D CA 0.935 54.949 54.000 0.024 0.000 0.904 932 D CB 0.061 40.872 40.800 0.018 0.000 0.901 932 D HN 0.363 nan 8.370 nan 0.000 0.523 933 S N -0.767 114.942 115.700 0.016 0.000 2.523 933 S HA 0.129 4.599 4.470 0.001 0.000 0.217 933 S C 0.836 175.423 174.600 -0.021 0.000 0.996 933 S CA -0.417 57.782 58.200 -0.002 0.000 0.921 933 S CB 0.405 63.609 63.200 0.007 0.000 0.829 933 S HN 0.072 nan 8.310 nan 0.000 0.495 934 R N 1.760 122.251 120.500 -0.015 0.000 2.637 934 R HA 0.376 4.717 4.340 0.001 0.000 0.269 934 R C -2.671 173.573 176.300 -0.092 0.000 1.089 934 R CA -1.691 54.376 56.100 -0.054 0.000 1.177 934 R CB -0.181 30.108 30.300 -0.019 0.000 1.091 934 R HN 0.179 nan 8.270 nan 0.000 0.540 935 P HA 0.056 nan 4.420 nan 0.000 0.271 935 P C -0.840 176.328 177.300 -0.220 0.000 1.216 935 P CA 0.028 63.035 63.100 -0.155 0.000 0.776 935 P CB 0.613 32.214 31.700 -0.166 0.000 0.881 936 K N 1.797 122.085 120.400 -0.187 0.000 2.098 936 K HA 0.264 4.584 4.320 0.001 0.000 0.257 936 K C 1.016 177.476 176.600 -0.234 0.000 0.999 936 K CA -0.418 55.725 56.287 -0.240 0.000 0.924 936 K CB 0.374 32.810 32.500 -0.106 0.000 1.028 936 K HN 0.354 nan 8.250 nan 0.000 0.466 937 F N 0.843 120.741 119.950 -0.086 0.000 2.202 937 F HA -0.207 4.321 4.527 0.001 0.000 0.301 937 F C 2.556 178.296 175.800 -0.099 0.000 1.082 937 F CA 0.996 58.913 58.000 -0.138 0.000 1.313 937 F CB -0.161 38.752 39.000 -0.145 0.000 1.024 937 F HN 0.537 nan 8.300 nan 0.000 0.495 938 R N 1.012 121.565 120.500 0.088 0.000 2.103 938 R HA -0.217 4.123 4.340 0.001 0.000 0.242 938 R C 1.904 178.211 176.300 0.012 0.000 1.142 938 R CA 1.817 57.941 56.100 0.040 0.000 0.960 938 R CB -0.582 29.727 30.300 0.016 0.000 0.858 938 R HN 0.182 nan 8.270 nan 0.000 0.439 939 E N -0.222 119.966 120.200 -0.019 0.000 2.072 939 E HA -0.048 4.303 4.350 0.001 0.000 0.190 939 E C 1.896 178.470 176.600 -0.043 0.000 0.982 939 E CA 1.210 57.584 56.400 -0.044 0.000 0.803 939 E CB -0.178 29.479 29.700 -0.073 0.000 0.755 939 E HN 0.390 nan 8.360 nan 0.000 0.453 940 L N 0.110 121.320 121.223 -0.022 0.000 2.083 940 L HA -0.158 4.183 4.340 0.001 0.000 0.209 940 L C 2.294 179.253 176.870 0.147 0.000 1.083 940 L CA 0.875 55.742 54.840 0.045 0.000 0.752 940 L CB -0.353 41.749 42.059 0.070 0.000 0.899 940 L HN 0.225 nan 8.230 nan 0.000 0.433 941 I N -0.147 120.485 120.570 0.104 0.000 2.127 941 I HA -0.345 3.826 4.170 0.001 0.000 0.241 941 I C 2.425 178.580 176.117 0.064 0.000 1.075 941 I CA 1.694 63.050 61.300 0.094 0.000 1.334 941 I CB -0.338 37.689 38.000 0.046 0.000 1.040 941 I HN 0.176 nan 8.210 nan 0.000 0.405 942 I N 0.545 121.126 120.570 0.019 0.000 2.163 942 I HA -0.284 3.887 4.170 0.001 0.000 0.243 942 I C 2.503 178.597 176.117 -0.039 0.000 1.085 942 I CA 1.581 62.875 61.300 -0.010 0.000 1.347 942 I CB -0.478 37.508 38.000 -0.024 0.000 1.044 942 I HN 0.263 nan 8.210 nan 0.000 0.408 943 E N 0.129 120.280 120.200 -0.082 0.000 2.152 943 E HA -0.147 4.204 4.350 0.001 0.000 0.192 943 E C 2.077 178.538 176.600 -0.231 0.000 0.983 943 E CA 1.061 57.352 56.400 -0.182 0.000 0.818 943 E CB -0.063 29.482 29.700 -0.259 0.000 0.758 943 E HN 0.396 nan 8.360 nan 0.000 0.467 944 F N 1.076 120.970 119.950 -0.094 0.000 2.367 944 F HA -0.031 4.496 4.527 0.001 0.000 0.298 944 F C 2.485 178.205 175.800 -0.133 0.000 1.094 944 F CA 0.620 58.555 58.000 -0.109 0.000 1.409 944 F CB -0.010 38.976 39.000 -0.024 0.000 1.064 944 F HN -0.133 nan 8.300 nan 0.000 0.528 945 S N -0.431 115.312 115.700 0.072 0.000 2.387 945 S HA -0.167 4.303 4.470 0.001 0.000 0.226 945 S C 2.103 176.675 174.600 -0.047 0.000 1.026 945 S CA 0.794 58.996 58.200 0.003 0.000 0.972 945 S CB -0.217 62.984 63.200 0.000 0.000 0.814 945 S HN 0.298 nan 8.310 nan 0.000 0.477 946 K N 1.082 121.432 120.400 -0.082 0.000 2.103 946 K HA -0.080 4.241 4.320 0.001 0.000 0.207 946 K C 1.929 178.408 176.600 -0.202 0.000 1.048 946 K CA 1.290 57.513 56.287 -0.108 0.000 0.930 946 K CB -0.166 32.266 32.500 -0.115 0.000 0.716 946 K HN 0.395 nan 8.250 nan 0.000 0.444 947 M N -0.573 118.793 119.600 -0.391 0.000 2.287 947 M HA 0.070 4.551 4.480 0.001 0.000 0.266 947 M C 2.309 178.487 176.300 -0.203 0.000 1.079 947 M CA 0.967 55.818 55.300 -0.747 0.000 1.146 947 M CB -0.114 31.884 32.600 -1.004 0.000 1.374 947 M HN 0.089 nan 8.290 nan 0.000 0.435 948 A N 1.077 123.835 122.820 -0.103 0.000 2.070 948 A HA -0.095 4.225 4.320 0.001 0.000 0.220 948 A C 2.142 179.705 177.584 -0.035 0.000 1.159 948 A CA 1.286 53.288 52.037 -0.058 0.000 0.656 948 A CB -0.651 18.309 19.000 -0.068 0.000 0.800 948 A HN 0.459 nan 8.150 nan 0.000 0.453 949 R N -0.934 119.557 120.500 -0.015 0.000 2.313 949 R HA 0.022 4.363 4.340 0.001 0.000 0.199 949 R C -0.511 175.826 176.300 0.062 0.000 0.958 949 R CA 0.684 56.792 56.100 0.012 0.000 1.047 949 R CB 0.146 30.453 30.300 0.013 0.000 0.955 949 R HN 0.373 nan 8.270 nan 0.000 0.481 950 D N -0.929 119.541 120.400 0.118 0.000 3.036 950 D HA 0.124 4.765 4.640 0.001 0.000 0.244 950 D C -2.308 174.144 176.300 0.252 0.000 1.337 950 D CA -1.691 52.416 54.000 0.177 0.000 0.829 950 D CB 1.193 42.126 40.800 0.223 0.000 1.478 950 D HN -0.203 nan 8.370 nan 0.000 0.570 951 P HA -0.116 nan 4.420 nan 0.000 0.216 951 P C 1.479 178.863 177.300 0.141 0.000 1.153 951 P CA 0.944 64.124 63.100 0.133 0.000 0.848 951 P CB 0.376 32.094 31.700 0.031 0.000 0.787 952 Q N -0.695 119.167 119.800 0.103 0.000 2.291 952 Q HA -0.160 4.180 4.340 0.001 0.000 0.206 952 Q C 2.161 178.176 176.000 0.026 0.000 0.976 952 Q CA 1.164 57.010 55.803 0.071 0.000 0.875 952 Q CB -0.529 28.248 28.738 0.065 0.000 0.927 952 Q HN 0.380 nan 8.270 nan 0.000 0.450 953 R N -0.715 119.781 120.500 -0.007 0.000 2.210 953 R HA -0.039 4.302 4.340 0.001 0.000 0.203 953 R C 0.852 176.961 176.300 -0.318 0.000 1.010 953 R CA 0.549 56.526 56.100 -0.204 0.000 1.008 953 R CB 0.298 30.383 30.300 -0.358 0.000 0.923 953 R HN 0.197 nan 8.270 nan 0.000 0.469 954 Y N -0.771 119.544 120.300 0.024 0.000 2.462 954 Y HA 0.302 4.853 4.550 0.001 0.000 0.253 954 Y C -0.276 175.645 175.900 0.036 0.000 1.095 954 Y CA -0.332 57.785 58.100 0.029 0.000 1.283 954 Y CB 0.888 39.370 38.460 0.036 0.000 1.138 954 Y HN -0.088 nan 8.280 nan 0.000 0.522 955 L N -0.236 121.082 121.223 0.157 0.000 2.410 955 L HA 0.505 4.846 4.340 0.001 0.000 0.270 955 L C -0.915 176.000 176.870 0.074 0.000 0.983 955 L CA -0.658 54.244 54.840 0.104 0.000 0.822 955 L CB 2.350 44.465 42.059 0.093 0.000 1.285 955 L HN -0.351 nan 8.230 nan 0.000 0.409 956 V N 5.075 125.026 119.914 0.062 0.000 2.259 956 V HA 0.429 4.550 4.120 0.001 0.000 0.267 956 V C 0.037 176.175 176.094 0.073 0.000 1.051 956 V CA -0.228 62.105 62.300 0.054 0.000 0.830 956 V CB 0.522 32.367 31.823 0.036 0.000 1.080 956 V HN 0.489 nan 8.190 nan 0.000 0.467 957 I N 3.841 124.463 120.570 0.087 0.000 2.377 957 I HA 0.360 4.531 4.170 0.001 0.000 0.293 957 I C 0.092 176.248 176.117 0.065 0.000 0.987 957 I CA -0.790 60.575 61.300 0.108 0.000 1.185 957 I CB 1.803 39.893 38.000 0.151 0.000 1.341 957 I HN 0.398 nan 8.210 nan 0.000 0.455 958 Q N 5.366 125.191 119.800 0.042 0.000 2.276 958 Q HA 0.329 4.670 4.340 0.001 0.000 0.267 958 Q C 0.685 176.691 176.000 0.011 0.000 1.135 958 Q CA 0.399 56.212 55.803 0.017 0.000 0.910 958 Q CB 0.670 29.408 28.738 -0.001 0.000 1.271 958 Q HN 1.029 nan 8.270 nan 0.000 0.417 959 G N 2.806 111.616 108.800 0.015 0.000 2.731 959 G HA2 -0.261 3.700 3.960 0.001 0.000 0.218 959 G HA3 -0.261 3.700 3.960 0.001 0.000 0.218 959 G C 0.190 175.110 174.900 0.033 0.000 1.349 959 G CA 0.247 45.355 45.100 0.014 0.000 1.225 959 G HN 0.538 nan 8.290 nan 0.000 0.526 960 D N -0.688 119.744 120.400 0.053 0.000 2.304 960 D HA -0.175 4.466 4.640 0.001 0.000 0.162 960 D C 1.464 177.825 176.300 0.101 0.000 1.458 960 D CA 2.708 56.767 54.000 0.098 0.000 1.334 960 D CB -1.325 39.534 40.800 0.097 0.000 1.250 960 D HN 0.725 nan 8.370 nan 0.000 0.458 961 E N -0.323 119.892 120.200 0.027 0.000 2.153 961 E HA -0.100 4.251 4.350 0.001 0.000 0.194 961 E C 1.526 178.038 176.600 -0.148 0.000 0.988 961 E CA 1.145 57.516 56.400 -0.048 0.000 0.811 961 E CB 0.120 29.797 29.700 -0.038 0.000 0.746 961 E HN 0.232 nan 8.360 nan 0.000 0.466 962 R N 0.217 120.676 120.500 -0.067 0.000 2.754 962 R HA 0.260 4.600 4.340 0.001 0.000 0.255 962 R C -0.766 175.545 176.300 0.018 0.000 1.723 962 R CA 0.010 56.068 56.100 -0.070 0.000 1.596 962 R CB 0.229 30.494 30.300 -0.058 0.000 1.424 962 R HN 0.012 nan 8.270 nan 0.000 0.662 963 M N 1.979 121.640 119.600 0.101 0.000 4.307 963 M HA 0.187 4.668 4.480 0.001 0.000 0.538 963 M C -0.518 175.898 176.300 0.193 0.000 1.979 963 M CA -0.370 54.992 55.300 0.104 0.000 0.596 963 M CB 0.826 33.464 32.600 0.062 0.000 1.471 963 M HN 0.378 nan 8.290 nan 0.000 0.585 964 H N 0.048 119.157 119.070 0.066 0.000 2.548 964 H HA 0.322 4.879 4.556 0.001 0.000 0.366 964 H C -0.129 175.324 175.328 0.209 0.000 1.433 964 H CA -0.743 55.373 56.048 0.113 0.000 1.443 964 H CB 1.226 31.032 29.762 0.072 0.000 1.594 964 H HN 0.038 nan 8.280 nan 0.000 0.608 965 L N 1.447 122.799 121.223 0.215 0.000 2.483 965 L HA 0.014 4.354 4.340 0.001 0.000 0.277 965 L C -1.779 175.194 176.870 0.171 0.000 1.248 965 L CA -0.668 54.264 54.840 0.154 0.000 0.825 965 L CB -0.637 41.375 42.059 -0.079 0.000 1.096 965 L HN 0.538 nan 8.230 nan 0.000 0.512 966 P HA 0.222 nan 4.420 nan 0.000 0.275 966 P C -0.779 176.578 177.300 0.096 0.000 1.227 966 P CA -0.572 62.612 63.100 0.140 0.000 0.781 966 P CB 0.632 32.425 31.700 0.155 0.000 0.906 967 S N 3.194 118.953 115.700 0.098 0.000 2.592 967 S HA 0.080 4.550 4.470 0.001 0.000 0.256 967 S C -1.542 173.102 174.600 0.074 0.000 1.369 967 S CA -0.565 57.680 58.200 0.076 0.000 0.984 967 S CB -0.854 62.388 63.200 0.069 0.000 0.919 967 S HN 0.286 nan 8.310 nan 0.000 0.576 968 P HA -0.017 nan 4.420 nan 0.000 0.220 968 P C 1.566 178.917 177.300 0.085 0.000 1.148 968 P CA 1.154 64.290 63.100 0.060 0.000 0.803 968 P CB -0.207 31.521 31.700 0.046 0.000 0.782 969 T N -1.248 113.358 114.554 0.087 0.000 2.812 969 T HA -0.094 4.257 4.350 0.001 0.000 0.264 969 T C 1.253 176.040 174.700 0.144 0.000 1.042 969 T CA 1.394 63.556 62.100 0.104 0.000 1.140 969 T CB -0.765 68.147 68.868 0.073 0.000 0.870 969 T HN 0.002 nan 8.240 nan 0.000 0.445 970 D N 0.423 120.904 120.400 0.135 0.000 2.117 970 D HA -0.041 4.599 4.640 0.001 0.000 0.198 970 D C 2.321 178.809 176.300 0.312 0.000 0.982 970 D CA 1.065 55.176 54.000 0.185 0.000 0.828 970 D CB -0.620 40.287 40.800 0.179 0.000 0.967 970 D HN 0.330 nan 8.370 nan 0.000 0.464 971 S N 0.245 116.088 115.700 0.238 0.000 2.348 971 S HA -0.157 4.314 4.470 0.001 0.000 0.221 971 S C 1.810 176.550 174.600 0.234 0.000 1.033 971 S CA 1.010 59.345 58.200 0.225 0.000 1.010 971 S CB -0.227 63.031 63.200 0.097 0.000 0.891 971 S HN 0.087 nan 8.310 nan 0.000 0.442 972 N N 0.382 119.189 118.700 0.178 0.000 2.132 972 N HA -0.120 4.620 4.740 0.001 0.000 0.191 972 N C 1.406 177.018 175.510 0.170 0.000 1.015 972 N CA 1.339 54.475 53.050 0.143 0.000 0.864 972 N CB -0.645 37.912 38.487 0.117 0.000 1.006 972 N HN 0.483 nan 8.380 nan 0.000 0.430 973 F N 0.619 120.616 119.950 0.079 0.000 2.075 973 F HA -0.179 4.349 4.527 0.002 0.000 0.297 973 F C 2.124 177.951 175.800 0.044 0.000 1.113 973 F CA 1.254 59.276 58.000 0.036 0.000 1.218 973 F CB -0.666 38.334 39.000 -0.001 0.000 0.984 973 F HN 0.011 nan 8.300 nan 0.000 0.472 974 Y N 0.696 121.143 120.300 0.246 0.000 2.040 974 Y HA -0.353 4.197 4.550 0.001 0.000 0.275 974 Y C 2.650 178.574 175.900 0.040 0.000 1.171 974 Y CA 2.324 60.514 58.100 0.150 0.000 1.123 974 Y CB -0.452 38.086 38.460 0.130 0.000 0.963 974 Y HN -0.029 nan 8.280 nan 0.000 0.493 975 R N -0.324 120.288 120.500 0.186 0.000 2.073 975 R HA -0.138 4.203 4.340 0.001 0.000 0.234 975 R C 2.404 178.700 176.300 -0.006 0.000 1.134 975 R CA 1.270 57.401 56.100 0.051 0.000 0.952 975 R CB -0.994 29.314 30.300 0.013 0.000 0.850 975 R HN 0.318 nan 8.270 nan 0.000 0.433 976 A N 0.865 123.662 122.820 -0.038 0.000 2.178 976 A HA -0.079 4.242 4.320 0.001 0.000 0.218 976 A C 1.870 179.378 177.584 -0.127 0.000 1.157 976 A CA 0.938 52.916 52.037 -0.097 0.000 0.689 976 A CB -0.111 18.804 19.000 -0.142 0.000 0.787 976 A HN 0.177 nan 8.150 nan 0.000 0.465 977 L N -1.961 119.194 121.223 -0.112 0.000 2.488 977 L HA 0.307 4.648 4.340 0.001 0.000 0.186 977 L C 2.338 179.199 176.870 -0.015 0.000 1.124 977 L CA 1.602 56.377 54.840 -0.107 0.000 0.838 977 L CB -0.425 41.538 42.059 -0.161 0.000 1.107 977 L HN 0.384 nan 8.230 nan 0.000 0.494 978 M N -1.637 117.994 119.600 0.052 0.000 2.556 978 M HA 0.164 4.645 4.480 0.001 0.000 0.264 978 M C -0.248 176.083 176.300 0.053 0.000 1.163 978 M CA 0.565 55.921 55.300 0.094 0.000 1.186 978 M CB 0.166 32.893 32.600 0.212 0.000 1.321 978 M HN 0.098 nan 8.290 nan 0.000 0.485 979 D N 1.200 121.620 120.400 0.032 0.000 2.412 979 D HA 0.155 4.795 4.640 0.001 0.000 0.276 979 D C 0.379 176.622 176.300 -0.094 0.000 1.196 979 D CA -0.050 53.913 54.000 -0.061 0.000 0.905 979 D CB 0.674 41.408 40.800 -0.110 0.000 1.081 979 D HN 0.186 nan 8.370 nan 0.000 0.502 980 E N 1.648 121.800 120.200 -0.079 0.000 2.106 980 E HA -0.131 4.220 4.350 0.001 0.000 0.192 980 E C 0.515 177.048 176.600 -0.113 0.000 0.984 980 E CA 0.446 56.798 56.400 -0.081 0.000 0.806 980 E CB -0.075 29.590 29.700 -0.059 0.000 0.750 980 E HN 0.679 nan 8.360 nan 0.000 0.458 981 E N 3.419 123.534 120.200 -0.141 0.000 2.480 981 E HA -0.061 4.290 4.350 0.001 0.000 0.258 981 E C -0.301 176.203 176.600 -0.160 0.000 0.984 981 E CA -0.481 55.835 56.400 -0.141 0.000 0.930 981 E CB 0.393 30.005 29.700 -0.145 0.000 0.936 981 E HN -0.012 nan 8.360 nan 0.000 0.466 982 D N 3.781 124.112 120.400 -0.116 0.000 2.360 982 D HA -0.035 4.605 4.640 0.001 0.000 0.242 982 D C 0.836 177.066 176.300 -0.116 0.000 1.184 982 D CA -0.333 53.606 54.000 -0.102 0.000 0.930 982 D CB 0.690 41.447 40.800 -0.072 0.000 1.161 982 D HN 0.571 nan 8.370 nan 0.000 0.447 983 M N -0.512 119.022 119.600 -0.110 0.000 2.117 983 M HA -0.110 4.371 4.480 0.001 0.000 0.262 983 M C 0.567 176.821 176.300 -0.077 0.000 1.065 983 M CA 1.291 56.544 55.300 -0.079 0.000 1.114 983 M CB -0.545 32.019 32.600 -0.061 0.000 1.361 983 M HN 0.489 nan 8.290 nan 0.000 0.408 984 D N 1.919 122.256 120.400 -0.106 0.000 2.689 984 D HA -0.125 4.516 4.640 0.001 0.000 0.237 984 D C -1.367 174.933 176.300 0.001 0.000 1.148 984 D CA 0.678 54.635 54.000 -0.071 0.000 0.656 984 D CB -0.959 39.763 40.800 -0.130 0.000 1.050 984 D HN 0.473 nan 8.370 nan 0.000 0.426 985 D N -0.956 119.464 120.400 0.032 0.000 2.443 985 D HA 0.213 4.853 4.640 0.001 0.000 0.239 985 D C 1.115 177.443 176.300 0.047 0.000 1.136 985 D CA -0.352 53.668 54.000 0.033 0.000 0.879 985 D CB 0.516 41.341 40.800 0.042 0.000 1.195 985 D HN 0.118 nan 8.370 nan 0.000 0.443 986 V N 0.479 120.403 119.914 0.018 0.000 2.872 986 V HA 0.024 4.144 4.120 0.001 0.000 0.307 986 V C 1.064 177.157 176.094 -0.000 0.000 1.072 986 V CA -0.971 61.333 62.300 0.006 0.000 1.148 986 V CB 0.610 32.429 31.823 -0.006 0.000 0.954 986 V HN 0.426 nan 8.190 nan 0.000 0.490 987 V N 2.350 122.251 119.914 -0.020 0.000 2.963 987 V HA 0.052 4.173 4.120 0.001 0.000 0.306 987 V C 0.783 176.832 176.094 -0.076 0.000 1.077 987 V CA 0.081 62.346 62.300 -0.059 0.000 1.124 987 V CB 1.248 33.006 31.823 -0.108 0.000 0.987 987 V HN 1.129 nan 8.190 nan 0.000 0.487 988 D N 3.696 124.040 120.400 -0.092 0.000 2.434 988 D HA 0.245 4.886 4.640 0.001 0.000 0.252 988 D C 0.029 176.276 176.300 -0.087 0.000 1.185 988 D CA 0.273 54.226 54.000 -0.078 0.000 0.886 988 D CB 1.213 41.965 40.800 -0.080 0.000 1.148 988 D HN 0.715 nan 8.370 nan 0.000 0.483 989 A N 4.133 126.919 122.820 -0.058 0.000 2.293 989 A HA 0.366 4.687 4.320 0.001 0.000 0.302 989 A C 0.212 177.774 177.584 -0.035 0.000 1.119 989 A CA -0.746 51.261 52.037 -0.049 0.000 0.823 989 A CB 0.617 19.600 19.000 -0.028 0.000 1.097 989 A HN 0.564 nan 8.150 nan 0.000 0.491 990 D N 0.000 120.382 120.400 -0.030 0.000 6.856 990 D HA 0.000 4.641 4.640 0.001 0.000 0.175 990 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 990 D CB 0.000 40.807 40.800 0.012 0.000 0.688 990 D HN 0.000 nan 8.370 nan 0.000 0.683